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

C19H16ClN3O4S — CID 1114323

IUPAC3-[[(6S)-2-(3-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
SMILESCN1C(=O)C[C@@H](C(=O)Nc2cccc(C(=O)O)c2)S/C1=N\c1cccc(Cl)c1
InChIInChI=1S/C19H16ClN3O4S/c1-23-16(24)10-15(28-19(23)22-14-7-3-5-12(20)9-14)17(25)21-13-6-2-4-11(8-13)18(26)27/h2-9,15H,10H2,1H3,(H,21,25)(H,26,27)/b22-19-/t15-/m0/s1
InChIKeyKHAOTMYGMSJZTR-RHNCAKJLSA-N
MW417.87 g/mol
LogP3.63
Rot. Bonds4

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

3-[[(6S)-2-(3-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid (PubChem CID 1114323) has the molecular formula C19H16ClN3O4S and a molecular weight of 417.87 g/mol. Its IUPAC name is 3-[[(6S)-2-(3-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(6S)-2-(3-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
PubChem CID1114323
Molecular FormulaC19H16ClN3O4S
Molecular Weight417.87 g/mol
Exact Mass417.06
IUPAC Name3-[[(6S)-2-(3-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
SMILESCN1C(=O)C[C@@H](C(=O)Nc2cccc(C(=O)O)c2)S/C1=N\c1cccc(Cl)c1
InChIInChI=1S/C19H16ClN3O4S/c1-23-16(24)10-15(28-19(23)22-14-7-3-5-12(20)9-14)17(25)21-13-6-2-4-11(8-13)18(26)27/h2-9,15H,10H2,1H3,(H,21,25)(H,26,27)/b22-19-/t15-/m0/s1
InChIKeyKHAOTMYGMSJZTR-RHNCAKJLSA-N
XLogP3.63
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

3-[[2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 3739882
2-(3-chlorophenyl)imino-N-(4-iodophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 4625413
(6R)-N-(3-chlorophenyl)-2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 1114298
4-[[(6R)-2-(3,5-dichlorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 1234737
3-[[2-(3-chlorophenyl)imino-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 3503947
(6R)-3-methyl-4-oxo-N-phenyl-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 699214
N-(3-chloro-4-methylphenyl)-3-methyl-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 4061211
3-[[3-[2-(4-chlorophenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 4656660
4-[[2-(3-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 3139939
N-(3-ethoxyphenyl)-2-(3-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 3140011
4-[[3-benzyl-2-(3-chlorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 4651087
(6S)-N-(4-fluorophenyl)-2-(3-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 1114343

Frequently Asked Questions

What is the IUPAC name of 3-[[(6S)-2-(3-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid?
The IUPAC name of 3-[[(6S)-2-(3-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid (CID 1114323) is 3-[[(6S)-2-(3-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-[[(6S)-2-(3-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-[[(6S)-2-(3-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid is CN1C(=O)C[C@@H](C(=O)Nc2cccc(C(=O)O)c2)S/C1=N\c1cccc(Cl)c1.
What is the InChIKey of 3-[[(6S)-2-(3-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid?
The InChIKey is KHAOTMYGMSJZTR-RHNCAKJLSA-N. The full InChI is InChI=1S/C19H16ClN3O4S/c1-23-16(24)10-15(28-19(23)22-14-7-3-5-12(20)9-14)17(25)21-13-6-2-4-11(8-13)18(26)27/h2-9,15H,10H2,1H3,(H,21,25)(H,26,27)/b22-19-/t15-/m0/s1.
What are the key properties of 3-[[(6S)-2-(3-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid?
3-[[(6S)-2-(3-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid has a molecular weight of 417.87 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(6S)-2-(3-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid is sourced from PubChem (CID 1114323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).