2-(4-chlorophenyl)imino-3-[(4-chlorophenyl)methyl]-N-(3,5-dichlorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide

C24H17Cl4N3O2S — CID 3574868

About 2-(4-chlorophenyl)imino-3-[(4-chlorophenyl)methyl]-N-(3,5-dichlorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide

2-(4-chlorophenyl)imino-3-[(4-chlorophenyl)methyl]-N-(3,5-dichlorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 3574868) has the molecular formula C24H17Cl4N3O2S and a molecular weight of 553.30 g/mol. Its IUPAC name is 2-(4-chlorophenyl)imino-3-[(4-chlorophenyl)methyl]-N-(3,5-dichlorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)imino-3-[(4-chlorophenyl)methyl]-N-(3,5-dichlorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
• PubChem CID: 3574868
• Molecular Formula: C24H17Cl4N3O2S
• Molecular Weight: 553.30 g/mol
• Exact Mass: 550.98
• IUPAC Name: 2-(4-chlorophenyl)imino-3-[(4-chlorophenyl)methyl]-N-(3,5-dichlorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
• SMILES: O=C(Nc1cc(Cl)cc(Cl)c1)C1CC(=O)N(Cc2ccc(Cl)cc2)/C(=N/c2ccc(Cl)cc2)S1
• InChI: InChI=1S/C24H17Cl4N3O2S/c25-15-3-1-14(2-4-15)13-31-22(32)12-21(23(33)29-20-10-17(27)9-18(28)11-20)34-24(31)30-19-7-5-16(26)6-8-19/h1-11,21H,12-13H2,(H,29,33)/b30-24-
• InChIKey: BCVUMSCRUWJDPS-KRUMMXJUSA-N
• XLogP: 7.46
• TPSA: 61.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.30
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-[(4-chlorophenyl)methyl]-N-(3,5-dichlorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide?

The IUPAC name of 2-(4-chlorophenyl)imino-3-[(4-chlorophenyl)methyl]-N-(3,5-dichlorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide (CID 3574868) is 2-(4-chlorophenyl)imino-3-[(4-chlorophenyl)methyl]-N-(3,5-dichlorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide.

What is the SMILES notation for 2-(4-chlorophenyl)imino-3-[(4-chlorophenyl)methyl]-N-(3,5-dichlorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide?

The canonical SMILES for 2-(4-chlorophenyl)imino-3-[(4-chlorophenyl)methyl]-N-(3,5-dichlorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide is O=C(Nc1cc(Cl)cc(Cl)c1)C1CC(=O)N(Cc2ccc(Cl)cc2)/C(=N/c2ccc(Cl)cc2)S1.

What is the InChIKey of 2-(4-chlorophenyl)imino-3-[(4-chlorophenyl)methyl]-N-(3,5-dichlorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide?

The InChIKey is BCVUMSCRUWJDPS-KRUMMXJUSA-N. The full InChI is InChI=1S/C24H17Cl4N3O2S/c25-15-3-1-14(2-4-15)13-31-22(32)12-21(23(33)29-20-10-17(27)9-18(28)11-20)34-24(31)30-19-7-5-16(26)6-8-19/h1-11,21H,12-13H2,(H,29,33)/b30-24-.

What are the key properties of 2-(4-chlorophenyl)imino-3-[(4-chlorophenyl)methyl]-N-(3,5-dichlorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide?

2-(4-chlorophenyl)imino-3-[(4-chlorophenyl)methyl]-N-(3,5-dichlorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 553.30 g/mol, XLogP of 7.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)imino-3-[(4-chlorophenyl)methyl]-N-(3,5-dichlorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 3574868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).