4-[[(6R)-4-oxo-3-(2-phenylethyl)-2-(2-phenylethylimino)-1,3-thiazinane-6-carbonyl]amino]benzoic acid

C28H27N3O4S — CID 40844734

IUPAC4-[[(6R)-4-oxo-3-(2-phenylethyl)-2-(2-phenylethylimino)-1,3-thiazinane-6-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)[C@H]2CC(=O)N(CCc3ccccc3)/C(=N/CCc3ccccc3)S2)cc1
InChIInChI=1S/C28H27N3O4S/c32-25-19-24(26(33)30-23-13-11-22(12-14-23)27(34)35)36-28(29-17-15-20-7-3-1-4-8-20)31(25)18-16-21-9-5-2-6-10-21/h1-14,24H,15-19H2,(H,30,33)(H,34,35)/b29-28-/t24-/m1/s1
InChIKeySYJVPZFXWQSJCT-CFZMGFRKSA-N
MW501.61 g/mol
LogP4.50
Rot. Bonds9

About 4-[[(6R)-4-oxo-3-(2-phenylethyl)-2-(2-phenylethylimino)-1,3-thiazinane-6-carbonyl]amino]benzoic acid

4-[[(6R)-4-oxo-3-(2-phenylethyl)-2-(2-phenylethylimino)-1,3-thiazinane-6-carbonyl]amino]benzoic acid (PubChem CID 40844734) has the molecular formula C28H27N3O4S and a molecular weight of 501.61 g/mol. Its IUPAC name is 4-[[(6R)-4-oxo-3-(2-phenylethyl)-2-(2-phenylethylimino)-1,3-thiazinane-6-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(6R)-4-oxo-3-(2-phenylethyl)-2-(2-phenylethylimino)-1,3-thiazinane-6-carbonyl]amino]benzoic acid
PubChem CID40844734
Molecular FormulaC28H27N3O4S
Molecular Weight501.61 g/mol
Exact Mass501.17
IUPAC Name4-[[(6R)-4-oxo-3-(2-phenylethyl)-2-(2-phenylethylimino)-1,3-thiazinane-6-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)[C@H]2CC(=O)N(CCc3ccccc3)/C(=N/CCc3ccccc3)S2)cc1
InChIInChI=1S/C28H27N3O4S/c32-25-19-24(26(33)30-23-13-11-22(12-14-23)27(34)35)36-28(29-17-15-20-7-3-1-4-8-20)31(25)18-16-21-9-5-2-6-10-21/h1-14,24H,15-19H2,(H,30,33)(H,34,35)/b29-28-/t24-/m1/s1
InChIKeySYJVPZFXWQSJCT-CFZMGFRKSA-N
XLogP4.50
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[(6R)-4-oxo-3-(2-phenylethyl)-2-(2-phenylethylimino)-1,3-thiazinane-6-carbonyl]amino]benzoic acid with MolForge

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Related Compounds

(6S)-4-oxo-3-(2-phenylethyl)-2-(2-phenylethylimino)-1,3-thiazinane-6-carboxylic acid
CID 1256330
(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
methyl 4-[[(6S)-3-[2-(4-fluorophenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 40927200
ethyl 4-[[(6S)-2-(4-chlorophenyl)imino-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 98075662
N-(4-chlorophenyl)-3-[2-(4-chlorophenyl)ethyl]-2-(4-chlorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 3503999
N-(3-bromophenyl)-4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 4548001
4-[[2-(4-ethoxycarbonylphenyl)imino-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 3924372
4-[[(6S)-3-[(4-chlorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 92847614
4-[[3-benzyl-2-(3-chlorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 4651087
2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(4-methoxyphenyl)-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carboxamide
CID 3968297
3-[[3-[2-(4-chlorophenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 4656660

Frequently Asked Questions

What is the IUPAC name of 4-[[(6R)-4-oxo-3-(2-phenylethyl)-2-(2-phenylethylimino)-1,3-thiazinane-6-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[(6R)-4-oxo-3-(2-phenylethyl)-2-(2-phenylethylimino)-1,3-thiazinane-6-carbonyl]amino]benzoic acid (CID 40844734) is 4-[[(6R)-4-oxo-3-(2-phenylethyl)-2-(2-phenylethylimino)-1,3-thiazinane-6-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(6R)-4-oxo-3-(2-phenylethyl)-2-(2-phenylethylimino)-1,3-thiazinane-6-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[(6R)-4-oxo-3-(2-phenylethyl)-2-(2-phenylethylimino)-1,3-thiazinane-6-carbonyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)[C@H]2CC(=O)N(CCc3ccccc3)/C(=N/CCc3ccccc3)S2)cc1.
What is the InChIKey of 4-[[(6R)-4-oxo-3-(2-phenylethyl)-2-(2-phenylethylimino)-1,3-thiazinane-6-carbonyl]amino]benzoic acid?
The InChIKey is SYJVPZFXWQSJCT-CFZMGFRKSA-N. The full InChI is InChI=1S/C28H27N3O4S/c32-25-19-24(26(33)30-23-13-11-22(12-14-23)27(34)35)36-28(29-17-15-20-7-3-1-4-8-20)31(25)18-16-21-9-5-2-6-10-21/h1-14,24H,15-19H2,(H,30,33)(H,34,35)/b29-28-/t24-/m1/s1.
What are the key properties of 4-[[(6R)-4-oxo-3-(2-phenylethyl)-2-(2-phenylethylimino)-1,3-thiazinane-6-carbonyl]amino]benzoic acid?
4-[[(6R)-4-oxo-3-(2-phenylethyl)-2-(2-phenylethylimino)-1,3-thiazinane-6-carbonyl]amino]benzoic acid has a molecular weight of 501.61 g/mol, XLogP of 4.50, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6R)-4-oxo-3-(2-phenylethyl)-2-(2-phenylethylimino)-1,3-thiazinane-6-carbonyl]amino]benzoic acid is sourced from PubChem (CID 40844734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).