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

C30H31N3O6S — CID 3478988

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

ethyl 4-[[3-[2-(4-methoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate (PubChem CID 3478988) has the molecular formula C30H31N3O6S and a molecular weight of 561.66 g/mol. Its IUPAC name is ethyl 4-[[3-[2-(4-methoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[3-[2-(4-methoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
• PubChem CID: 3478988
• Molecular Formula: C30H31N3O6S
• Molecular Weight: 561.66 g/mol
• Exact Mass: 561.19
• IUPAC Name: ethyl 4-[[3-[2-(4-methoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)C2CC(=O)N(CCc3ccc(OC)cc3)/C(=N/c3ccc(OC)cc3)S2)cc1
• InChI: InChI=1S/C30H31N3O6S/c1-4-39-29(36)21-7-9-22(10-8-21)31-28(35)26-19-27(34)33(18-17-20-5-13-24(37-2)14-6-20)30(40-26)32-23-11-15-25(38-3)16-12-23/h5-16,26H,4,17-19H2,1-3H3,(H,31,35)/b32-30-
• InChIKey: BNIBPDABFCPYER-GCUVURNUSA-N
• XLogP: 5.08
• TPSA: 106.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.66
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[[3-[2-(4-methoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate (CID 3478988) is ethyl 4-[[3-[2-(4-methoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate.

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

The canonical SMILES for ethyl 4-[[3-[2-(4-methoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C2CC(=O)N(CCc3ccc(OC)cc3)/C(=N/c3ccc(OC)cc3)S2)cc1.

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

The InChIKey is BNIBPDABFCPYER-GCUVURNUSA-N. The full InChI is InChI=1S/C30H31N3O6S/c1-4-39-29(36)21-7-9-22(10-8-21)31-28(35)26-19-27(34)33(18-17-20-5-13-24(37-2)14-6-20)30(40-26)32-23-11-15-25(38-3)16-12-23/h5-16,26H,4,17-19H2,1-3H3,(H,31,35)/b32-30-.

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

ethyl 4-[[3-[2-(4-methoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate has a molecular weight of 561.66 g/mol, XLogP of 5.08, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[3-[2-(4-methoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate is sourced from PubChem (CID 3478988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).