3-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)imino-4-oxo-N-phenyl-1,3-thiazinane-6-carboxamide

C26H24FN3O4S — CID 4228254

About 3-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)imino-4-oxo-N-phenyl-1,3-thiazinane-6-carboxamide

3-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)imino-4-oxo-N-phenyl-1,3-thiazinane-6-carboxamide (PubChem CID 4228254) has the molecular formula C26H24FN3O4S and a molecular weight of 493.56 g/mol. Its IUPAC name is 3-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)imino-4-oxo-N-phenyl-1,3-thiazinane-6-carboxamide.

Molecular Properties

• Compound Name: 3-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)imino-4-oxo-N-phenyl-1,3-thiazinane-6-carboxamide
• PubChem CID: 4228254
• Molecular Formula: C26H24FN3O4S
• Molecular Weight: 493.56 g/mol
• Exact Mass: 493.15
• IUPAC Name: 3-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)imino-4-oxo-N-phenyl-1,3-thiazinane-6-carboxamide
• SMILES: COc1ccc(CN2C(=O)CC(C(=O)Nc3ccccc3)S/C2=N\c2ccc(F)cc2)cc1OC
• InChI: InChI=1S/C26H24FN3O4S/c1-33-21-13-8-17(14-22(21)34-2)16-30-24(31)15-23(25(32)28-19-6-4-3-5-7-19)35-26(30)29-20-11-9-18(27)10-12-20/h3-14,23H,15-16H2,1-2H3,(H,28,32)/b29-26-
• InChIKey: LCFOZROHEFLDTD-WCTVFOPTSA-N
• XLogP: 5.00
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.56
LogP ≤ 5	5.00
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 3-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)imino-4-oxo-N-phenyl-1,3-thiazinane-6-carboxamide?

The IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)imino-4-oxo-N-phenyl-1,3-thiazinane-6-carboxamide (CID 4228254) is 3-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)imino-4-oxo-N-phenyl-1,3-thiazinane-6-carboxamide.

What is the SMILES notation for 3-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)imino-4-oxo-N-phenyl-1,3-thiazinane-6-carboxamide?

The canonical SMILES for 3-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)imino-4-oxo-N-phenyl-1,3-thiazinane-6-carboxamide is COc1ccc(CN2C(=O)CC(C(=O)Nc3ccccc3)S/C2=N\c2ccc(F)cc2)cc1OC.

What is the InChIKey of 3-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)imino-4-oxo-N-phenyl-1,3-thiazinane-6-carboxamide?

The InChIKey is LCFOZROHEFLDTD-WCTVFOPTSA-N. The full InChI is InChI=1S/C26H24FN3O4S/c1-33-21-13-8-17(14-22(21)34-2)16-30-24(31)15-23(25(32)28-19-6-4-3-5-7-19)35-26(30)29-20-11-9-18(27)10-12-20/h3-14,23H,15-16H2,1-2H3,(H,28,32)/b29-26-.

What are the key properties of 3-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)imino-4-oxo-N-phenyl-1,3-thiazinane-6-carboxamide?

3-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)imino-4-oxo-N-phenyl-1,3-thiazinane-6-carboxamide has a molecular weight of 493.56 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)imino-4-oxo-N-phenyl-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 4228254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).