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

C29H28FN3O6S — CID 3691279

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

methyl 4-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate (PubChem CID 3691279) has the molecular formula C29H28FN3O6S and a molecular weight of 565.62 g/mol. Its IUPAC name is methyl 4-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
• PubChem CID: 3691279
• Molecular Formula: C29H28FN3O6S
• Molecular Weight: 565.62 g/mol
• Exact Mass: 565.17
• IUPAC Name: methyl 4-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
• SMILES: COC(=O)c1ccc(NC(=O)C2CC(=O)N(CCc3ccc(OC)c(OC)c3)/C(=N/c3ccc(F)cc3)S2)cc1
• InChI: InChI=1S/C29H28FN3O6S/c1-37-23-13-4-18(16-24(23)38-2)14-15-33-26(34)17-25(40-29(33)32-22-11-7-20(30)8-12-22)27(35)31-21-9-5-19(6-10-21)28(36)39-3/h4-13,16,25H,14-15,17H2,1-3H3,(H,31,35)/b32-29-
• InChIKey: RMKJENXMRINGAC-OVXWJCGASA-N
• XLogP: 4.83
• TPSA: 106.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.62
LogP ≤ 5	4.83
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 methyl 4-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate?

The IUPAC name of methyl 4-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate (CID 3691279) is methyl 4-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate.

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

The canonical SMILES for methyl 4-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C2CC(=O)N(CCc3ccc(OC)c(OC)c3)/C(=N/c3ccc(F)cc3)S2)cc1.

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

The InChIKey is RMKJENXMRINGAC-OVXWJCGASA-N. The full InChI is InChI=1S/C29H28FN3O6S/c1-37-23-13-4-18(16-24(23)38-2)14-15-33-26(34)17-25(40-29(33)32-22-11-7-20(30)8-12-22)27(35)31-21-9-5-19(6-10-21)28(36)39-3/h4-13,16,25H,14-15,17H2,1-3H3,(H,31,35)/b32-29-.

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

methyl 4-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate has a molecular weight of 565.62 g/mol, XLogP of 4.83, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate is sourced from PubChem (CID 3691279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).