AB42810
42399-49-5 | (2S-Cis)-(+)-2,3-dihydro-3-hydroxy-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5h)-one
Manufacturer: A2B Chem
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CatalogNumber
AB42810
ChemicalName
(2S-Cis)-(+)-2,3-dihydro-3-hydroxy-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5h)-one
CasNumber
42399-49-5
MolecularFormula
C16H15NO3S
MolecularWeight
301.3602
MdlNumber
MFCD01321316
Smiles
COc1ccc(cc1)[C@@H]1Sc2ccccc2NC(=O)[C@@H]1O
Complexity
371
Covalently-bondedUnitCount
1
DefinedAtomStereocenterCount
2
HeavyAtomCount
21
HydrogenBondAcceptorCount
4
HydrogenBondDonorCount
2
RotatableBondCount
2
Xlogp3
2.3
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CatalogNumber: AB42810
ChemicalName: (2S-Cis)-(+)-2,3-dihydro-3-hydroxy-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5h)-one
CasNumber: 42399-49-5
MolecularFormula: C16H15NO3S
MolecularWeight: 301.3602
MdlNumber: MFCD01321316
Smiles: COc1ccc(cc1)[C@@H]1Sc2ccccc2NC(=O)[C@@H]1O
Complexity: 371
Covalently-bondedUnitCount: 1
DefinedAtomStereocenterCount: 2
HeavyAtomCount: 21
HydrogenBondAcceptorCount: 4
HydrogenBondDonorCount: 2
RotatableBondCount: 2
Xlogp3: 2.3
CatalogNumber:
AB42810
ChemicalName:
(2S-Cis)-(+)-2,3-dihydro-3-hydroxy-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5h)-one
CasNumber:
42399-49-5
MolecularFormula:
C16H15NO3S
MolecularWeight:
301.3602
MdlNumber:
MFCD01321316
Smiles:
COc1ccc(cc1)[C@@H]1Sc2ccccc2NC(=O)[C@@H]1O
Complexity:
371
Covalently-bondedUnitCount:
1
DefinedAtomStereocenterCount:
2
HeavyAtomCount:
21
HydrogenBondAcceptorCount:
4
HydrogenBondDonorCount:
2
RotatableBondCount:
2
Xlogp3:
2.3
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: COc1cc(ccc1OC)CC(=O)O
Complexity: 193
Covalently-bondedUnitCount: __
DefinedAtomStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: 1
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
COc1cc(ccc1OC)CC(=O)O
Complexity:
193
Covalently-bondedUnitCount:
__
DefinedAtomStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
1
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: O=C1C[C@H]2[C@@](O1)(C)CC[C@@H]1[C@]2(C)CCCC1(C)C
Complexity: 387
Covalently-bondedUnitCount: __
DefinedAtomStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: 4.3
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
O=C1C[C@H]2[C@@](O1)(C)CC[C@@H]1[C@]2(C)CCCC1(C)C
Complexity:
387
Covalently-bondedUnitCount:
__
DefinedAtomStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
4.3
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: C1C=C([C@H]2[C@@H]1C(=CC2)c1ccccc1)c1ccccc1
Complexity: __
Covalently-bondedUnitCount: __
DefinedAtomStereocenterCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
Xlogp3: __
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
C1C=C([C@H]2[C@@H]1C(=CC2)c1ccccc1)c1ccccc1
Complexity:
__
Covalently-bondedUnitCount:
__
DefinedAtomStereocenterCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
Xlogp3:
__