(2S,3S)-3-hydroxy-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one

C16H15NO2S — CID 70494662

IUPAC(2S,3S)-3-hydroxy-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESCc1ccc([C@@H]2Sc3ccccc3NC(=O)[C@@H]2O)cc1
InChIInChI=1S/C16H15NO2S/c1-10-6-8-11(9-7-10)15-14(18)16(19)17-12-4-2-3-5-13(12)20-15/h2-9,14-15,18H,1H3,(H,17,19)/t14-,15+/m1/s1
InChIKeyGYVFAFKYLRSYRW-CABCVRRESA-N
MW285.37 g/mol
LogP3.14
Rot. Bonds1

About (2S,3S)-3-hydroxy-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one

(2S,3S)-3-hydroxy-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one (PubChem CID 70494662) has the molecular formula C16H15NO2S and a molecular weight of 285.37 g/mol. Its IUPAC name is (2S,3S)-3-hydroxy-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name(2S,3S)-3-hydroxy-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
PubChem CID70494662
Molecular FormulaC16H15NO2S
Molecular Weight285.37 g/mol
Exact Mass285.08
IUPAC Name(2S,3S)-3-hydroxy-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESCc1ccc([C@@H]2Sc3ccccc3NC(=O)[C@@H]2O)cc1
InChIInChI=1S/C16H15NO2S/c1-10-6-8-11(9-7-10)15-14(18)16(19)17-12-4-2-3-5-13(12)20-15/h2-9,14-15,18H,1H3,(H,17,19)/t14-,15+/m1/s1
InChIKeyGYVFAFKYLRSYRW-CABCVRRESA-N
XLogP3.14
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3R)-3-hydroxy-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 13327107
3-hydroxy-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 3242458
(2R,3R)-3-hydroxy-7-methyl-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 10828015
(2R,3R)-3-hydroxy-8-methyl-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 10566075
3-(hydroxymethyl)-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 12878963
(2R,3R)-3-hydroxy-7,8-dimethyl-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 10519273
(2R,3R)-3-hydroxy-2-(4-methoxyphenyl)-7-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 10543362
(11R,12S)-12-hydroxy-11-(4-methoxyphenyl)-10-thia-14-azatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-one
CID 18606605
(2S,3S)-3-hydroxy-7-methoxy-2-(4-methoxyphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 70481959
(2R,3R)-3-hydroxy-2-(4-methoxyphenyl)-8-(3-methylphenoxy)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 15687431
[(2R,3S)-2-(4-methoxyphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamic acid
CID 57107032
(2R,3R)-3-hydroxy-2-(4-methoxyphenyl)-6-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 10567351

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-hydroxy-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The IUPAC name of (2S,3S)-3-hydroxy-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one (CID 70494662) is (2S,3S)-3-hydroxy-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one.
What is the SMILES notation for (2S,3S)-3-hydroxy-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The canonical SMILES for (2S,3S)-3-hydroxy-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one is Cc1ccc([C@@H]2Sc3ccccc3NC(=O)[C@@H]2O)cc1.
What is the InChIKey of (2S,3S)-3-hydroxy-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The InChIKey is GYVFAFKYLRSYRW-CABCVRRESA-N. The full InChI is InChI=1S/C16H15NO2S/c1-10-6-8-11(9-7-10)15-14(18)16(19)17-12-4-2-3-5-13(12)20-15/h2-9,14-15,18H,1H3,(H,17,19)/t14-,15+/m1/s1.
What are the key properties of (2S,3S)-3-hydroxy-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
(2S,3S)-3-hydroxy-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one has a molecular weight of 285.37 g/mol, XLogP of 3.14, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-hydroxy-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one is sourced from PubChem (CID 70494662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).