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

C25H20ClN3O4S — CID 4651087

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

4-[[3-benzyl-2-(3-chlorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid (PubChem CID 4651087) has the molecular formula C25H20ClN3O4S and a molecular weight of 493.97 g/mol. Its IUPAC name is 4-[[3-benzyl-2-(3-chlorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[3-benzyl-2-(3-chlorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
• PubChem CID: 4651087
• Molecular Formula: C25H20ClN3O4S
• Molecular Weight: 493.97 g/mol
• Exact Mass: 493.09
• IUPAC Name: 4-[[3-benzyl-2-(3-chlorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
• SMILES: O=C(O)c1ccc(NC(=O)C2CC(=O)N(Cc3ccccc3)/C(=N/c3cccc(Cl)c3)S2)cc1
• InChI: InChI=1S/C25H20ClN3O4S/c26-18-7-4-8-20(13-18)28-25-29(15-16-5-2-1-3-6-16)22(30)14-21(34-25)23(31)27-19-11-9-17(10-12-19)24(32)33/h1-13,21H,14-15H2,(H,27,31)(H,32,33)/b28-25-
• InChIKey: MYQYNHPUFDNRHH-FVDSYPCUSA-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-[[3-benzyl-2-(3-chlorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid?

The IUPAC name of 4-[[3-benzyl-2-(3-chlorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid (CID 4651087) is 4-[[3-benzyl-2-(3-chlorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid.

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

The canonical SMILES for 4-[[3-benzyl-2-(3-chlorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)C2CC(=O)N(Cc3ccccc3)/C(=N/c3cccc(Cl)c3)S2)cc1.

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

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

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

4-[[3-benzyl-2-(3-chlorophenyl)imino-4-oxo-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-[[3-benzyl-2-(3-chlorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid is sourced from PubChem (CID 4651087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).