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

C25H21Cl2N3O3S — CID 4276489

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

2-(3-chlorophenyl)imino-3-[(4-chlorophenyl)methyl]-N-(3-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 4276489) has the molecular formula C25H21Cl2N3O3S and a molecular weight of 514.43 g/mol. Its IUPAC name is 2-(3-chlorophenyl)imino-3-[(4-chlorophenyl)methyl]-N-(3-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

• Compound Name: 2-(3-chlorophenyl)imino-3-[(4-chlorophenyl)methyl]-N-(3-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
• PubChem CID: 4276489
• Molecular Formula: C25H21Cl2N3O3S
• Molecular Weight: 514.43 g/mol
• Exact Mass: 513.07
• IUPAC Name: 2-(3-chlorophenyl)imino-3-[(4-chlorophenyl)methyl]-N-(3-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
• SMILES: COc1cccc(NC(=O)C2CC(=O)N(Cc3ccc(Cl)cc3)/C(=N/c3cccc(Cl)c3)S2)c1
• InChI: InChI=1S/C25H21Cl2N3O3S/c1-33-21-7-3-6-20(13-21)28-24(32)22-14-23(31)30(15-16-8-10-17(26)11-9-16)25(34-22)29-19-5-2-4-18(27)12-19/h2-13,22H,14-15H2,1H3,(H,28,32)/b29-25-
• InChIKey: HQXLONRYQJGZIK-GNVQSUKOSA-N
• XLogP: 6.16
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.43
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)imino-3-[(4-chlorophenyl)methyl]-N-(3-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide?

The IUPAC name of 2-(3-chlorophenyl)imino-3-[(4-chlorophenyl)methyl]-N-(3-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide (CID 4276489) is 2-(3-chlorophenyl)imino-3-[(4-chlorophenyl)methyl]-N-(3-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide.

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

The canonical SMILES for 2-(3-chlorophenyl)imino-3-[(4-chlorophenyl)methyl]-N-(3-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide is COc1cccc(NC(=O)C2CC(=O)N(Cc3ccc(Cl)cc3)/C(=N/c3cccc(Cl)c3)S2)c1.

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

The InChIKey is HQXLONRYQJGZIK-GNVQSUKOSA-N. The full InChI is InChI=1S/C25H21Cl2N3O3S/c1-33-21-7-3-6-20(13-21)28-24(32)22-14-23(31)30(15-16-8-10-17(26)11-9-16)25(34-22)29-19-5-2-4-18(27)12-19/h2-13,22H,14-15H2,1H3,(H,28,32)/b29-25-.

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

2-(3-chlorophenyl)imino-3-[(4-chlorophenyl)methyl]-N-(3-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 514.43 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chlorophenyl)imino-3-[(4-chlorophenyl)methyl]-N-(3-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 4276489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).