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

C27H26FN3O5S — CID 3603814

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

3-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)imino-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 3603814) has the molecular formula C27H26FN3O5S and a molecular weight of 523.59 g/mol. Its IUPAC name is 3-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)imino-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

• Compound Name: 3-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)imino-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
• PubChem CID: 3603814
• Molecular Formula: C27H26FN3O5S
• Molecular Weight: 523.59 g/mol
• Exact Mass: 523.16
• IUPAC Name: 3-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)imino-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
• SMILES: COc1ccc(NC(=O)C2CC(=O)N(Cc3ccc(OC)c(OC)c3)/C(=N/c3ccc(F)cc3)S2)cc1
• InChI: InChI=1S/C27H26FN3O5S/c1-34-21-11-9-19(10-12-21)29-26(33)24-15-25(32)31(16-17-4-13-22(35-2)23(14-17)36-3)27(37-24)30-20-7-5-18(28)6-8-20/h4-14,24H,15-16H2,1-3H3,(H,29,33)/b30-27-
• InChIKey: PAJNBTRTEUYDKR-IKPAITLHSA-N
• XLogP: 5.01
• TPSA: 89.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.59
LogP ≤ 5	5.01
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 3-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)imino-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide?

The IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)imino-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide (CID 3603814) is 3-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)imino-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide.

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

The canonical SMILES for 3-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)imino-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide is COc1ccc(NC(=O)C2CC(=O)N(Cc3ccc(OC)c(OC)c3)/C(=N/c3ccc(F)cc3)S2)cc1.

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

The InChIKey is PAJNBTRTEUYDKR-IKPAITLHSA-N. The full InChI is InChI=1S/C27H26FN3O5S/c1-34-21-11-9-19(10-12-21)29-26(33)24-15-25(32)31(16-17-4-13-22(35-2)23(14-17)36-3)27(37-24)30-20-7-5-18(28)6-8-20/h4-14,24H,15-16H2,1-3H3,(H,29,33)/b30-27-.

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

3-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)imino-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 523.59 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)imino-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 3603814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).