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

C24H19ClIN3O2S — CID 5189198

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

3-[(4-chlorophenyl)methyl]-N-(4-iodophenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide (PubChem CID 5189198) has the molecular formula C24H19ClIN3O2S and a molecular weight of 575.86 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-N-(4-iodophenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide.

Molecular Properties

• Compound Name: 3-[(4-chlorophenyl)methyl]-N-(4-iodophenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
• PubChem CID: 5189198
• Molecular Formula: C24H19ClIN3O2S
• Molecular Weight: 575.86 g/mol
• Exact Mass: 574.99
• IUPAC Name: 3-[(4-chlorophenyl)methyl]-N-(4-iodophenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
• SMILES: O=C(Nc1ccc(I)cc1)C1CC(=O)N(Cc2ccc(Cl)cc2)/C(=N/c2ccccc2)S1
• InChI: InChI=1S/C24H19ClIN3O2S/c25-17-8-6-16(7-9-17)15-29-22(30)14-21(23(31)27-20-12-10-18(26)11-13-20)32-24(29)28-19-4-2-1-3-5-19/h1-13,21H,14-15H2,(H,27,31)/b28-24-
• InChIKey: IAIQHHKYSTUMKT-COOPMVRXSA-N
• XLogP: 6.11
• TPSA: 61.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.86
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[(4-chlorophenyl)methyl]-N-(4-iodophenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide (CID 5189198) is 3-[(4-chlorophenyl)methyl]-N-(4-iodophenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide.

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

The canonical SMILES for 3-[(4-chlorophenyl)methyl]-N-(4-iodophenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide is O=C(Nc1ccc(I)cc1)C1CC(=O)N(Cc2ccc(Cl)cc2)/C(=N/c2ccccc2)S1.

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

The InChIKey is IAIQHHKYSTUMKT-COOPMVRXSA-N. The full InChI is InChI=1S/C24H19ClIN3O2S/c25-17-8-6-16(7-9-17)15-29-22(30)14-21(23(31)27-20-12-10-18(26)11-13-20)32-24(29)28-19-4-2-1-3-5-19/h1-13,21H,14-15H2,(H,27,31)/b28-24-.

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

3-[(4-chlorophenyl)methyl]-N-(4-iodophenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide has a molecular weight of 575.86 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-chlorophenyl)methyl]-N-(4-iodophenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 5189198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).