(2R,3R)-3-[(1R)-1-hydroxyethyl]-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one

C12H15NO2S — CID 10799894

IUPAC(2R,3R)-3-[(1R)-1-hydroxyethyl]-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESC[C@@H](O)[C@@H]1C(=O)Nc2ccccc2S[C@@H]1C
InChIInChI=1S/C12H15NO2S/c1-7(14)11-8(2)16-10-6-4-3-5-9(10)13-12(11)15/h3-8,11,14H,1-2H3,(H,13,15)/t7-,8-,11+/m1/s1
InChIKeyCINYNDRLWBFGJC-XLDPMVHQSA-N
MW237.32 g/mol
LogP2.12
Rot. Bonds1

About (2R,3R)-3-[(1R)-1-hydroxyethyl]-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one

(2R,3R)-3-[(1R)-1-hydroxyethyl]-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one (PubChem CID 10799894) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is (2R,3R)-3-[(1R)-1-hydroxyethyl]-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name(2R,3R)-3-[(1R)-1-hydroxyethyl]-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
PubChem CID10799894
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name(2R,3R)-3-[(1R)-1-hydroxyethyl]-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESC[C@@H](O)[C@@H]1C(=O)Nc2ccccc2S[C@@H]1C
InChIInChI=1S/C12H15NO2S/c1-7(14)11-8(2)16-10-6-4-3-5-9(10)13-12(11)15/h3-8,11,14H,1-2H3,(H,13,15)/t7-,8-,11+/m1/s1
InChIKeyCINYNDRLWBFGJC-XLDPMVHQSA-N
XLogP2.12
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R,3R)-3-[(1R)-1-hydroxyethyl]-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-oxo-4H-1,4-benzothiazin-2-yl)propanoate
CID 78429784
2-methyl-4H-1,4-benzothiazin-3-one;propane
CID 143681564
ethyl 2-hydroxy-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 69004783
(3-oxo-4H-1,4-benzothiazin-2-yl)phosphonic acid
CID 174507583
(2R,3R)-3-hydroxy-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 13327107
(2S)-2-[1-methyl-5-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]pyrrol-2-yl]-4H-1,4-benzothiazin-3-one
CID 2470520
3-hydroxy-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 3242458
N-(2-methylcyclohexyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)propanamide
CID 4079995
methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 718690
[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]methyl acetate
CID 676908
(2S,3S)-3-hydroxy-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 70494662
[(1R)-1-phenylethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7607220

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[(1R)-1-hydroxyethyl]-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The IUPAC name of (2R,3R)-3-[(1R)-1-hydroxyethyl]-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one (CID 10799894) is (2R,3R)-3-[(1R)-1-hydroxyethyl]-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one.
What is the SMILES notation for (2R,3R)-3-[(1R)-1-hydroxyethyl]-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The canonical SMILES for (2R,3R)-3-[(1R)-1-hydroxyethyl]-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one is C[C@@H](O)[C@@H]1C(=O)Nc2ccccc2S[C@@H]1C.
What is the InChIKey of (2R,3R)-3-[(1R)-1-hydroxyethyl]-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The InChIKey is CINYNDRLWBFGJC-XLDPMVHQSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-7(14)11-8(2)16-10-6-4-3-5-9(10)13-12(11)15/h3-8,11,14H,1-2H3,(H,13,15)/t7-,8-,11+/m1/s1.
What are the key properties of (2R,3R)-3-[(1R)-1-hydroxyethyl]-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
(2R,3R)-3-[(1R)-1-hydroxyethyl]-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one has a molecular weight of 237.32 g/mol, XLogP of 2.12, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[(1R)-1-hydroxyethyl]-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one is sourced from PubChem (CID 10799894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).