ethyl 4-[[2-(3-chlorophenyl)imino-3-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate

C27H23ClFN3O4S — CID 3574872

About ethyl 4-[[2-(3-chlorophenyl)imino-3-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate

ethyl 4-[[2-(3-chlorophenyl)imino-3-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate (PubChem CID 3574872) has the molecular formula C27H23ClFN3O4S and a molecular weight of 540.02 g/mol. Its IUPAC name is ethyl 4-[[2-(3-chlorophenyl)imino-3-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-(3-chlorophenyl)imino-3-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
• PubChem CID: 3574872
• Molecular Formula: C27H23ClFN3O4S
• Molecular Weight: 540.02 g/mol
• Exact Mass: 539.11
• IUPAC Name: ethyl 4-[[2-(3-chlorophenyl)imino-3-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)C2CC(=O)N(Cc3ccc(F)cc3)/C(=N/c3cccc(Cl)c3)S2)cc1
• InChI: InChI=1S/C27H23ClFN3O4S/c1-2-36-26(35)18-8-12-21(13-9-18)30-25(34)23-15-24(33)32(16-17-6-10-20(29)11-7-17)27(37-23)31-22-5-3-4-19(28)14-22/h3-14,23H,2,15-16H2,1H3,(H,30,34)/b31-27-
• InChIKey: WVJVUWKNHQCZJF-QVTSOHHYSA-N
• XLogP: 5.82
• TPSA: 88.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.02
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[[2-(3-chlorophenyl)imino-3-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate (CID 3574872) is ethyl 4-[[2-(3-chlorophenyl)imino-3-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate.

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

The canonical SMILES for ethyl 4-[[2-(3-chlorophenyl)imino-3-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C2CC(=O)N(Cc3ccc(F)cc3)/C(=N/c3cccc(Cl)c3)S2)cc1.

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

The InChIKey is WVJVUWKNHQCZJF-QVTSOHHYSA-N. The full InChI is InChI=1S/C27H23ClFN3O4S/c1-2-36-26(35)18-8-12-21(13-9-18)30-25(34)23-15-24(33)32(16-17-6-10-20(29)11-7-17)27(37-23)31-22-5-3-4-19(28)14-22/h3-14,23H,2,15-16H2,1H3,(H,30,34)/b31-27-.

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

ethyl 4-[[2-(3-chlorophenyl)imino-3-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate has a molecular weight of 540.02 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-(3-chlorophenyl)imino-3-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate is sourced from PubChem (CID 3574872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).