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

C25H20ClN3O4S — CID 92847614

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

4-[[(6S)-3-[(4-chlorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoic acid (PubChem CID 92847614) has the molecular formula C25H20ClN3O4S and a molecular weight of 493.97 g/mol. Its IUPAC name is 4-[[(6S)-3-[(4-chlorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(6S)-3-[(4-chlorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoic acid
• PubChem CID: 92847614
• Molecular Formula: C25H20ClN3O4S
• Molecular Weight: 493.97 g/mol
• Exact Mass: 493.09
• IUPAC Name: 4-[[(6S)-3-[(4-chlorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoic acid
• SMILES: O=C(O)c1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccc(Cl)cc3)/C(=N/c3ccccc3)S2)cc1
• InChI: InChI=1S/C25H20ClN3O4S/c26-18-10-6-16(7-11-18)15-29-22(30)14-21(34-25(29)28-19-4-2-1-3-5-19)23(31)27-20-12-8-17(9-13-20)24(32)33/h1-13,21H,14-15H2,(H,27,31)(H,32,33)/b28-25-/t21-/m0/s1
• InChIKey: MMSMPVFAPIUWBX-UBUZMBAGSA-N
• XLogP: 5.20
• TPSA: 99.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.97
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(6S)-3-[(4-chlorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoic acid?

The IUPAC name of 4-[[(6S)-3-[(4-chlorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoic acid (CID 92847614) is 4-[[(6S)-3-[(4-chlorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoic acid.

What is the SMILES notation for 4-[[(6S)-3-[(4-chlorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoic acid?

The canonical SMILES for 4-[[(6S)-3-[(4-chlorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccc(Cl)cc3)/C(=N/c3ccccc3)S2)cc1.

What is the InChIKey of 4-[[(6S)-3-[(4-chlorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoic acid?

The InChIKey is MMSMPVFAPIUWBX-UBUZMBAGSA-N. The full InChI is InChI=1S/C25H20ClN3O4S/c26-18-10-6-16(7-11-18)15-29-22(30)14-21(34-25(29)28-19-4-2-1-3-5-19)23(31)27-20-12-8-17(9-13-20)24(32)33/h1-13,21H,14-15H2,(H,27,31)(H,32,33)/b28-25-/t21-/m0/s1.

What are the key properties of 4-[[(6S)-3-[(4-chlorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoic acid?

4-[[(6S)-3-[(4-chlorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoic acid has a molecular weight of 493.97 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(6S)-3-[(4-chlorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoic acid is sourced from PubChem (CID 92847614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).