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

C30H28F3N3O5S — CID 4122387

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

ethyl 4-[[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate (PubChem CID 4122387) has the molecular formula C30H28F3N3O5S and a molecular weight of 599.63 g/mol. Its IUPAC name is ethyl 4-[[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate
• PubChem CID: 4122387
• Molecular Formula: C30H28F3N3O5S
• Molecular Weight: 599.63 g/mol
• Exact Mass: 599.17
• IUPAC Name: ethyl 4-[[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)C2CC(=O)N(CCc3ccc(OC)cc3)/C(=N/c3cccc(C(F)(F)F)c3)S2)cc1
• InChI: InChI=1S/C30H28F3N3O5S/c1-3-41-28(39)20-9-11-22(12-10-20)34-27(38)25-18-26(37)36(16-15-19-7-13-24(40-2)14-8-19)29(42-25)35-23-6-4-5-21(17-23)30(31,32)33/h4-14,17,25H,3,15-16,18H2,1-2H3,(H,34,38)/b35-29-
• InChIKey: TYGLSEMZFDPCDV-MJPNWULPSA-N
• XLogP: 6.09
• TPSA: 97.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.63
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
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 ethyl 4-[[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate?

The IUPAC name of ethyl 4-[[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate (CID 4122387) is ethyl 4-[[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate.

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

The canonical SMILES for ethyl 4-[[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C2CC(=O)N(CCc3ccc(OC)cc3)/C(=N/c3cccc(C(F)(F)F)c3)S2)cc1.

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

The InChIKey is TYGLSEMZFDPCDV-MJPNWULPSA-N. The full InChI is InChI=1S/C30H28F3N3O5S/c1-3-41-28(39)20-9-11-22(12-10-20)34-27(38)25-18-26(37)36(16-15-19-7-13-24(40-2)14-8-19)29(42-25)35-23-6-4-5-21(17-23)30(31,32)33/h4-14,17,25H,3,15-16,18H2,1-2H3,(H,34,38)/b35-29-.

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

ethyl 4-[[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate has a molecular weight of 599.63 g/mol, XLogP of 6.09, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate is sourced from PubChem (CID 4122387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).