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

C26H22ClN3O4S — CID 4656660

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

3-[[3-[2-(4-chlorophenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoic acid (PubChem CID 4656660) has the molecular formula C26H22ClN3O4S and a molecular weight of 508.00 g/mol. Its IUPAC name is 3-[[3-[2-(4-chlorophenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[3-[2-(4-chlorophenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoic acid
• PubChem CID: 4656660
• Molecular Formula: C26H22ClN3O4S
• Molecular Weight: 508.00 g/mol
• Exact Mass: 507.10
• IUPAC Name: 3-[[3-[2-(4-chlorophenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoic acid
• SMILES: O=C(O)c1cccc(NC(=O)C2CC(=O)N(CCc3ccc(Cl)cc3)/C(=N/c3ccccc3)S2)c1
• InChI: InChI=1S/C26H22ClN3O4S/c27-19-11-9-17(10-12-19)13-14-30-23(31)16-22(35-26(30)29-20-6-2-1-3-7-20)24(32)28-21-8-4-5-18(15-21)25(33)34/h1-12,15,22H,13-14,16H2,(H,28,32)(H,33,34)/b29-26-
• InChIKey: AVUZWWMZNZTNAN-WCTVFOPTSA-N
• XLogP: 5.24
• TPSA: 99.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.00
LogP ≤ 5	5.24
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 3-[[3-[2-(4-chlorophenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoic acid?

The IUPAC name of 3-[[3-[2-(4-chlorophenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoic acid (CID 4656660) is 3-[[3-[2-(4-chlorophenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoic acid.

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

The canonical SMILES for 3-[[3-[2-(4-chlorophenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoic acid is O=C(O)c1cccc(NC(=O)C2CC(=O)N(CCc3ccc(Cl)cc3)/C(=N/c3ccccc3)S2)c1.

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

The InChIKey is AVUZWWMZNZTNAN-WCTVFOPTSA-N. The full InChI is InChI=1S/C26H22ClN3O4S/c27-19-11-9-17(10-12-19)13-14-30-23(31)16-22(35-26(30)29-20-6-2-1-3-7-20)24(32)28-21-8-4-5-18(15-21)25(33)34/h1-12,15,22H,13-14,16H2,(H,28,32)(H,33,34)/b29-26-.

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

3-[[3-[2-(4-chlorophenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoic acid has a molecular weight of 508.00 g/mol, XLogP of 5.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[2-(4-chlorophenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoic acid is sourced from PubChem (CID 4656660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).