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

C27H26ClN3O4S — CID 3616812

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

2-(4-chlorophenyl)imino-3-[(3,4-dimethoxyphenyl)methyl]-N-(3-methylphenyl)-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 3616812) has the molecular formula C27H26ClN3O4S and a molecular weight of 524.04 g/mol. Its IUPAC name is 2-(4-chlorophenyl)imino-3-[(3,4-dimethoxyphenyl)methyl]-N-(3-methylphenyl)-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)imino-3-[(3,4-dimethoxyphenyl)methyl]-N-(3-methylphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
• PubChem CID: 3616812
• Molecular Formula: C27H26ClN3O4S
• Molecular Weight: 524.04 g/mol
• Exact Mass: 523.13
• IUPAC Name: 2-(4-chlorophenyl)imino-3-[(3,4-dimethoxyphenyl)methyl]-N-(3-methylphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
• SMILES: COc1ccc(CN2C(=O)CC(C(=O)Nc3cccc(C)c3)S/C2=N\c2ccc(Cl)cc2)cc1OC
• InChI: InChI=1S/C27H26ClN3O4S/c1-17-5-4-6-21(13-17)29-26(33)24-15-25(32)31(16-18-7-12-22(34-2)23(14-18)35-3)27(36-24)30-20-10-8-19(28)9-11-20/h4-14,24H,15-16H2,1-3H3,(H,29,33)/b30-27-
• InChIKey: XOOIIXIGDWGSRO-IKPAITLHSA-N
• XLogP: 5.83
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.04
LogP ≤ 5	5.83
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 2-(4-chlorophenyl)imino-3-[(3,4-dimethoxyphenyl)methyl]-N-(3-methylphenyl)-4-oxo-1,3-thiazinane-6-carboxamide?

The IUPAC name of 2-(4-chlorophenyl)imino-3-[(3,4-dimethoxyphenyl)methyl]-N-(3-methylphenyl)-4-oxo-1,3-thiazinane-6-carboxamide (CID 3616812) is 2-(4-chlorophenyl)imino-3-[(3,4-dimethoxyphenyl)methyl]-N-(3-methylphenyl)-4-oxo-1,3-thiazinane-6-carboxamide.

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

The canonical SMILES for 2-(4-chlorophenyl)imino-3-[(3,4-dimethoxyphenyl)methyl]-N-(3-methylphenyl)-4-oxo-1,3-thiazinane-6-carboxamide is COc1ccc(CN2C(=O)CC(C(=O)Nc3cccc(C)c3)S/C2=N\c2ccc(Cl)cc2)cc1OC.

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

The InChIKey is XOOIIXIGDWGSRO-IKPAITLHSA-N. The full InChI is InChI=1S/C27H26ClN3O4S/c1-17-5-4-6-21(13-17)29-26(33)24-15-25(32)31(16-18-7-12-22(34-2)23(14-18)35-3)27(36-24)30-20-10-8-19(28)9-11-20/h4-14,24H,15-16H2,1-3H3,(H,29,33)/b30-27-.

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

2-(4-chlorophenyl)imino-3-[(3,4-dimethoxyphenyl)methyl]-N-(3-methylphenyl)-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 524.04 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)imino-3-[(3,4-dimethoxyphenyl)methyl]-N-(3-methylphenyl)-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 3616812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).