AB56247
80756-85-0 | S-2-Benzothiazolyl 2-amino-alpha-(methoxyimino)-4-thiazolethiolacetate
Manufacturer: A2B Chem
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CatalogNumber
AB56247
ChemicalName
S-2-Benzothiazolyl 2-amino-alpha-(methoxyimino)-4-thiazolethiolacetate
CasNumber
80756-85-0
MolecularFormula
C13H10N4O2S3
MolecularWeight
350.4391
MdlNumber
MFCD00071547
Smiles
CON=C(c1csc(n1)N)C(=O)Sc1nc2c(s1)cccc2
Complexity
451
Covalently-bondedUnitCount
1
DefinedBondStereocenterCount
1
HeavyAtomCount
22
HydrogenBondAcceptorCount
9
HydrogenBondDonorCount
1
RotatableBondCount
5
Xlogp3
4.1
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CatalogNumber: AB56247
ChemicalName: S-2-Benzothiazolyl 2-amino-alpha-(methoxyimino)-4-thiazolethiolacetate
CasNumber: 80756-85-0
MolecularFormula: C13H10N4O2S3
MolecularWeight: 350.4391
MdlNumber: MFCD00071547
Smiles: CON=C(c1csc(n1)N)C(=O)Sc1nc2c(s1)cccc2
Complexity: 451
Covalently-bondedUnitCount: 1
DefinedBondStereocenterCount: 1
HeavyAtomCount: 22
HydrogenBondAcceptorCount: 9
HydrogenBondDonorCount: 1
RotatableBondCount: 5
Xlogp3: 4.1
CatalogNumber:
AB56247
ChemicalName:
S-2-Benzothiazolyl 2-amino-alpha-(methoxyimino)-4-thiazolethiolacetate
CasNumber:
80756-85-0
MolecularFormula:
C13H10N4O2S3
MolecularWeight:
350.4391
MdlNumber:
MFCD00071547
Smiles:
CON=C(c1csc(n1)N)C(=O)Sc1nc2c(s1)cccc2
Complexity:
451
Covalently-bondedUnitCount:
1
DefinedBondStereocenterCount:
1
HeavyAtomCount:
22
HydrogenBondAcceptorCount:
9
HydrogenBondDonorCount:
1
RotatableBondCount:
5
Xlogp3:
4.1
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: Fc1c(F)c(F)c(c(c1F)/C/1=C2/N=C(C(=C2F)F)/C(=c/2[nH]/c(=C(C3=N/C(=C(c4[nH]c1c(F)c4F)/c1c(F)c(F)c(c(c1F)F)F)/C(=C3F)F)/c1c(F)c(F)c(c(c1F)F)F)/c(c2F)F)/c1c(F)c(F)c(c(c1F)F)F)F
Complexity: __
Covalently-bondedUnitCount: __
DefinedBondStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
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__
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MolecularFormula:
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__
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Smiles:
Fc1c(F)c(F)c(c(c1F)/C/1=C2/N=C(C(=C2F)F)/C(=c/2[nH]/c(=C(C3=N/C(=C(c4[nH]c1c(F)c4F)/c1c(F)c(F)c(c(c1F)F)F)/C(=C3F)F)/c1c(F)c(F)c(c(c1F)F)F)/c(c2F)F)/c1c(F)c(F)c(c(c1F)F)F)F
Complexity:
__
Covalently-bondedUnitCount:
__
DefinedBondStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
__
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MdlNumber: __
Smiles: COC(=O)[C@H]1O[C@@H](Sc2ccccc2)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
Complexity: __
Covalently-bondedUnitCount: __
DefinedBondStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: __
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__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
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__
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Smiles:
COC(=O)[C@H]1O[C@@H](Sc2ccccc2)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
Complexity:
__
Covalently-bondedUnitCount:
__
DefinedBondStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
__
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MdlNumber: __
Smiles: CC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)[C@@H](O)C=CC2
Complexity: __
Covalently-bondedUnitCount: __
DefinedBondStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: __
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
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Smiles:
CC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)[C@@H](O)C=CC2
Complexity:
__
Covalently-bondedUnitCount:
__
DefinedBondStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
__