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

C31H30F3N3O6S — CID 98075516

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

ethyl 4-[[(6S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate (PubChem CID 98075516) has the molecular formula C31H30F3N3O6S and a molecular weight of 629.66 g/mol. Its IUPAC name is ethyl 4-[[(6S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[(6S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate
• PubChem CID: 98075516
• Molecular Formula: C31H30F3N3O6S
• Molecular Weight: 629.66 g/mol
• Exact Mass: 629.18
• IUPAC Name: ethyl 4-[[(6S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(CCc3ccc(OC)c(OC)c3)/C(=N/c3cccc(C(F)(F)F)c3)S2)cc1
• InChI: InChI=1S/C31H30F3N3O6S/c1-4-43-29(40)20-9-11-22(12-10-20)35-28(39)26-18-27(38)37(15-14-19-8-13-24(41-2)25(16-19)42-3)30(44-26)36-23-7-5-6-21(17-23)31(32,33)34/h5-13,16-17,26H,4,14-15,18H2,1-3H3,(H,35,39)/b36-30-/t26-/m0/s1
• InChIKey: MGHLAILJOFWWKB-GQSCCLOSSA-N
• XLogP: 6.10
• TPSA: 106.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.66
LogP ≤ 5	6.10
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-[[(6S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate?

The IUPAC name of ethyl 4-[[(6S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate (CID 98075516) is ethyl 4-[[(6S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate.

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

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

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

The InChIKey is MGHLAILJOFWWKB-GQSCCLOSSA-N. The full InChI is InChI=1S/C31H30F3N3O6S/c1-4-43-29(40)20-9-11-22(12-10-20)35-28(39)26-18-27(38)37(15-14-19-8-13-24(41-2)25(16-19)42-3)30(44-26)36-23-7-5-6-21(17-23)31(32,33)34/h5-13,16-17,26H,4,14-15,18H2,1-3H3,(H,35,39)/b36-30-/t26-/m0/s1.

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

ethyl 4-[[(6S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate has a molecular weight of 629.66 g/mol, XLogP of 6.10, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[(6S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate is sourced from PubChem (CID 98075516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).