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

C29H26FN3O6S — CID 3924372

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

4-[[2-(4-ethoxycarbonylphenyl)imino-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid (PubChem CID 3924372) has the molecular formula C29H26FN3O6S and a molecular weight of 563.61 g/mol. Its IUPAC name is 4-[[2-(4-ethoxycarbonylphenyl)imino-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-(4-ethoxycarbonylphenyl)imino-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
• PubChem CID: 3924372
• Molecular Formula: C29H26FN3O6S
• Molecular Weight: 563.61 g/mol
• Exact Mass: 563.15
• IUPAC Name: 4-[[2-(4-ethoxycarbonylphenyl)imino-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
• SMILES: CCOC(=O)c1ccc(/N=C2\SC(C(=O)Nc3ccc(C(=O)O)cc3)CC(=O)N2CCc2ccc(F)cc2)cc1
• InChI: InChI=1S/C29H26FN3O6S/c1-2-39-28(38)20-7-13-23(14-8-20)32-29-33(16-15-18-3-9-21(30)10-4-18)25(34)17-24(40-29)26(35)31-22-11-5-19(6-12-22)27(36)37/h3-14,24H,2,15-17H2,1H3,(H,31,35)(H,36,37)/b32-29-
• InChIKey: CZQJSQGPOQJXOZ-OVXWJCGASA-N
• XLogP: 4.90
• TPSA: 125.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.61
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-ethoxycarbonylphenyl)imino-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid?

The IUPAC name of 4-[[2-(4-ethoxycarbonylphenyl)imino-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid (CID 3924372) is 4-[[2-(4-ethoxycarbonylphenyl)imino-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid.

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

The canonical SMILES for 4-[[2-(4-ethoxycarbonylphenyl)imino-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid is CCOC(=O)c1ccc(/N=C2\SC(C(=O)Nc3ccc(C(=O)O)cc3)CC(=O)N2CCc2ccc(F)cc2)cc1.

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

The InChIKey is CZQJSQGPOQJXOZ-OVXWJCGASA-N. The full InChI is InChI=1S/C29H26FN3O6S/c1-2-39-28(38)20-7-13-23(14-8-20)32-29-33(16-15-18-3-9-21(30)10-4-18)25(34)17-24(40-29)26(35)31-22-11-5-19(6-12-22)27(36)37/h3-14,24H,2,15-17H2,1H3,(H,31,35)(H,36,37)/b32-29-.

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

4-[[2-(4-ethoxycarbonylphenyl)imino-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid has a molecular weight of 563.61 g/mol, XLogP of 4.90, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(4-ethoxycarbonylphenyl)imino-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid is sourced from PubChem (CID 3924372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).