(6S)-4-oxo-3-(2-phenylethyl)-2-(2-phenylethylimino)-1,3-thiazinane-6-carboxylic acid

C21H22N2O3S — CID 1256330

IUPAC(6S)-4-oxo-3-(2-phenylethyl)-2-(2-phenylethylimino)-1,3-thiazinane-6-carboxylic acid
SMILESO=C(O)[C@@H]1CC(=O)N(CCc2ccccc2)/C(=N/CCc2ccccc2)S1
InChIInChI=1S/C21H22N2O3S/c24-19-15-18(20(25)26)27-21(22-13-11-16-7-3-1-4-8-16)23(19)14-12-17-9-5-2-6-10-17/h1-10,18H,11-15H2,(H,25,26)/b22-21-/t18-/m0/s1
InChIKeyOLWQKWUWRUWJHI-ZREAOVPFSA-N
MW382.49 g/mol
LogP3.25
Rot. Bonds7

About (6S)-4-oxo-3-(2-phenylethyl)-2-(2-phenylethylimino)-1,3-thiazinane-6-carboxylic acid

(6S)-4-oxo-3-(2-phenylethyl)-2-(2-phenylethylimino)-1,3-thiazinane-6-carboxylic acid (PubChem CID 1256330) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is (6S)-4-oxo-3-(2-phenylethyl)-2-(2-phenylethylimino)-1,3-thiazinane-6-carboxylic acid.

Molecular Properties

Compound Name(6S)-4-oxo-3-(2-phenylethyl)-2-(2-phenylethylimino)-1,3-thiazinane-6-carboxylic acid
PubChem CID1256330
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name(6S)-4-oxo-3-(2-phenylethyl)-2-(2-phenylethylimino)-1,3-thiazinane-6-carboxylic acid
SMILESO=C(O)[C@@H]1CC(=O)N(CCc2ccccc2)/C(=N/CCc2ccccc2)S1
InChIInChI=1S/C21H22N2O3S/c24-19-15-18(20(25)26)27-21(22-13-11-16-7-3-1-4-8-16)23(19)14-12-17-9-5-2-6-10-17/h1-10,18H,11-15H2,(H,25,26)/b22-21-/t18-/m0/s1
InChIKeyOLWQKWUWRUWJHI-ZREAOVPFSA-N
XLogP3.25
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (6S)-4-oxo-3-(2-phenylethyl)-2-(2-phenylethylimino)-1,3-thiazinane-6-carboxylic acid 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

(6S)-4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazinane-6-carboxylic acid
CID 1212213
4-[[(6R)-4-oxo-3-(2-phenylethyl)-2-(2-phenylethylimino)-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 40844734
2-[4-[chloro(difluoro)methoxy]phenyl]imino-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carboxylic acid
CID 5113793
(6S)-3-[2-(4-chlorophenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 7025934
2-(3,5-dichlorophenyl)imino-4-oxo-N-phenyl-3-(2-phenylethyl)-1,3-thiazinane-6-carboxamide
CID 46497506
3-[2-(4-chlorophenyl)ethyl]-4-oxo-N-(2-phenylethyl)-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 4128751
(6S)-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carboxamide
CID 1131820
N-(3-bromophenyl)-4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 4548001
(6R)-N-(4-methoxyphenyl)-2-(4-methoxyphenyl)imino-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carboxamide
CID 92847595
3-hydroxy-1-(2-phenylethyl)pyrrolidine-2,5-dione
CID 85230706
3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxylic acid
CID 2882990
(6R)-2-(4-methoxyphenyl)imino-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide
CID 1131852

Frequently Asked Questions

What is the IUPAC name of (6S)-4-oxo-3-(2-phenylethyl)-2-(2-phenylethylimino)-1,3-thiazinane-6-carboxylic acid?
The IUPAC name of (6S)-4-oxo-3-(2-phenylethyl)-2-(2-phenylethylimino)-1,3-thiazinane-6-carboxylic acid (CID 1256330) is (6S)-4-oxo-3-(2-phenylethyl)-2-(2-phenylethylimino)-1,3-thiazinane-6-carboxylic acid.
What is the SMILES notation for (6S)-4-oxo-3-(2-phenylethyl)-2-(2-phenylethylimino)-1,3-thiazinane-6-carboxylic acid?
The canonical SMILES for (6S)-4-oxo-3-(2-phenylethyl)-2-(2-phenylethylimino)-1,3-thiazinane-6-carboxylic acid is O=C(O)[C@@H]1CC(=O)N(CCc2ccccc2)/C(=N/CCc2ccccc2)S1.
What is the InChIKey of (6S)-4-oxo-3-(2-phenylethyl)-2-(2-phenylethylimino)-1,3-thiazinane-6-carboxylic acid?
The InChIKey is OLWQKWUWRUWJHI-ZREAOVPFSA-N. The full InChI is InChI=1S/C21H22N2O3S/c24-19-15-18(20(25)26)27-21(22-13-11-16-7-3-1-4-8-16)23(19)14-12-17-9-5-2-6-10-17/h1-10,18H,11-15H2,(H,25,26)/b22-21-/t18-/m0/s1.
What are the key properties of (6S)-4-oxo-3-(2-phenylethyl)-2-(2-phenylethylimino)-1,3-thiazinane-6-carboxylic acid?
(6S)-4-oxo-3-(2-phenylethyl)-2-(2-phenylethylimino)-1,3-thiazinane-6-carboxylic acid has a molecular weight of 382.49 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-oxo-3-(2-phenylethyl)-2-(2-phenylethylimino)-1,3-thiazinane-6-carboxylic acid is sourced from PubChem (CID 1256330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).