4-[[(6S)-3-benzyl-2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid

C28H25N3O6S — CID 98074666

IUPAC4-[[(6S)-3-benzyl-2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
SMILESCCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(C(=O)O)cc3)CC(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C28H25N3O6S/c1-2-37-27(36)20-10-14-22(15-11-20)30-28-31(17-18-6-4-3-5-7-18)24(32)16-23(38-28)25(33)29-21-12-8-19(9-13-21)26(34)35/h3-15,23H,2,16-17H2,1H3,(H,29,33)(H,34,35)/b30-28-/t23-/m0/s1
InChIKeyNBDMBVGEEOZLFY-UFTYEHDASA-N
MW531.59 g/mol
LogP4.72
Rot. Bonds8

About 4-[[(6S)-3-benzyl-2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid

4-[[(6S)-3-benzyl-2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid (PubChem CID 98074666) has the molecular formula C28H25N3O6S and a molecular weight of 531.59 g/mol. Its IUPAC name is 4-[[(6S)-3-benzyl-2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(6S)-3-benzyl-2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
PubChem CID98074666
Molecular FormulaC28H25N3O6S
Molecular Weight531.59 g/mol
Exact Mass531.15
IUPAC Name4-[[(6S)-3-benzyl-2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
SMILESCCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(C(=O)O)cc3)CC(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C28H25N3O6S/c1-2-37-27(36)20-10-14-22(15-11-20)30-28-31(17-18-6-4-3-5-7-18)24(32)16-23(38-28)25(33)29-21-12-8-19(9-13-21)26(34)35/h3-15,23H,2,16-17H2,1H3,(H,29,33)(H,34,35)/b30-28-/t23-/m0/s1
InChIKeyNBDMBVGEEOZLFY-UFTYEHDASA-N
XLogP4.72
TPSA125.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.59
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[(6S)-3-benzyl-2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[[(6S)-3-benzyl-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 1039370
ethyl 4-[[3-benzyl-6-[(4-bromophenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 3435805
4-[[(6R)-2-(4-ethoxycarbonylphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 98060607
ethyl 4-[[(6R)-3-benzyl-6-[(3-chloro-4-methylphenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 98062998
ethyl 4-[[(6R)-3-[(4-chlorophenyl)methyl]-2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 98062630
4-[[2-(4-ethoxycarbonylphenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 3140632
ethyl 4-[[(6S)-2-(4-chlorophenyl)imino-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 98075662
ethyl 4-[[3-[(2-chlorophenyl)methyl]-6-[(4-iodophenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 5019937
4-[[2-(4-ethoxycarbonylphenyl)imino-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 3924372
ethyl 4-[[6-[(4-butoxyphenyl)carbamoyl]-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 3955921
4-[[(6S)-3-[(4-chlorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 92847614
methyl 4-[[(6S)-3-[(4-chlorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 40849640

Frequently Asked Questions

What is the IUPAC name of 4-[[(6S)-3-benzyl-2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[(6S)-3-benzyl-2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid (CID 98074666) is 4-[[(6S)-3-benzyl-2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(6S)-3-benzyl-2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[(6S)-3-benzyl-2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid is CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(C(=O)O)cc3)CC(=O)N2Cc2ccccc2)cc1.
What is the InChIKey of 4-[[(6S)-3-benzyl-2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid?
The InChIKey is NBDMBVGEEOZLFY-UFTYEHDASA-N. The full InChI is InChI=1S/C28H25N3O6S/c1-2-37-27(36)20-10-14-22(15-11-20)30-28-31(17-18-6-4-3-5-7-18)24(32)16-23(38-28)25(33)29-21-12-8-19(9-13-21)26(34)35/h3-15,23H,2,16-17H2,1H3,(H,29,33)(H,34,35)/b30-28-/t23-/m0/s1.
What are the key properties of 4-[[(6S)-3-benzyl-2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid?
4-[[(6S)-3-benzyl-2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid has a molecular weight of 531.59 g/mol, XLogP of 4.72, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6S)-3-benzyl-2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid is sourced from PubChem (CID 98074666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).