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

C19H18N2O3S — CID 1212213

IUPAC(6S)-4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazinane-6-carboxylic acid
SMILESO=C(O)[C@@H]1CC(=O)N(CCc2ccccc2)/C(=N/c2ccccc2)S1
InChIInChI=1S/C19H18N2O3S/c22-17-13-16(18(23)24)25-19(20-15-9-5-2-6-10-15)21(17)12-11-14-7-3-1-4-8-14/h1-10,16H,11-13H2,(H,23,24)/b20-19-/t16-/m0/s1
InChIKeyYBPTXUXIDZGPEX-JVMRMLDLSA-N
MW354.43 g/mol
LogP3.34
Rot. Bonds5

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

(6S)-4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazinane-6-carboxylic acid (PubChem CID 1212213) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is (6S)-4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazinane-6-carboxylic acid.

Molecular Properties

Compound Name(6S)-4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazinane-6-carboxylic acid
PubChem CID1212213
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC Name(6S)-4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazinane-6-carboxylic acid
SMILESO=C(O)[C@@H]1CC(=O)N(CCc2ccccc2)/C(=N/c2ccccc2)S1
InChIInChI=1S/C19H18N2O3S/c22-17-13-16(18(23)24)25-19(20-15-9-5-2-6-10-15)21(17)12-11-14-7-3-1-4-8-14/h1-10,16H,11-13H2,(H,23,24)/b20-19-/t16-/m0/s1
InChIKeyYBPTXUXIDZGPEX-JVMRMLDLSA-N
XLogP3.34
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(6S)-4-oxo-3-(2-phenylethyl)-2-(2-phenylethylimino)-1,3-thiazinane-6-carboxylic acid
CID 1256330
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
3-[2-(4-chlorophenyl)ethyl]-4-oxo-N-(2-phenylethyl)-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 4128751
N-(3-bromophenyl)-4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 4548001
(6S)-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carboxamide
CID 1131820
(6R)-N-(4-methoxyphenyl)-2-(4-methoxyphenyl)imino-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carboxamide
CID 92847595
2-(3,5-dichlorophenyl)imino-4-oxo-N-phenyl-3-(2-phenylethyl)-1,3-thiazinane-6-carboxamide
CID 46497506
(6S)-3-benzyl-N-methyl-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 7025917
N-(2-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 5240890
3-[[3-[2-(4-chlorophenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 4656660
(6R)-3-benzyl-4-oxo-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazinane-6-carboxylic acid
CID 1255320

Frequently Asked Questions

What is the IUPAC name of (6S)-4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazinane-6-carboxylic acid?
The IUPAC name of (6S)-4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazinane-6-carboxylic acid (CID 1212213) is (6S)-4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazinane-6-carboxylic acid.
What is the SMILES notation for (6S)-4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazinane-6-carboxylic acid?
The canonical SMILES for (6S)-4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazinane-6-carboxylic acid is O=C(O)[C@@H]1CC(=O)N(CCc2ccccc2)/C(=N/c2ccccc2)S1.
What is the InChIKey of (6S)-4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazinane-6-carboxylic acid?
The InChIKey is YBPTXUXIDZGPEX-JVMRMLDLSA-N. The full InChI is InChI=1S/C19H18N2O3S/c22-17-13-16(18(23)24)25-19(20-15-9-5-2-6-10-15)21(17)12-11-14-7-3-1-4-8-14/h1-10,16H,11-13H2,(H,23,24)/b20-19-/t16-/m0/s1.
What are the key properties of (6S)-4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazinane-6-carboxylic acid?
(6S)-4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazinane-6-carboxylic acid has a molecular weight of 354.43 g/mol, XLogP of 3.34, 5 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-phenylimino-1,3-thiazinane-6-carboxylic acid is sourced from PubChem (CID 1212213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).