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

C26H24IN3O3S — CID 3282223

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

N-(4-iodophenyl)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide (PubChem CID 3282223) has the molecular formula C26H24IN3O3S and a molecular weight of 585.47 g/mol. Its IUPAC name is N-(4-iodophenyl)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide.

Molecular Properties

• Compound Name: N-(4-iodophenyl)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
• PubChem CID: 3282223
• Molecular Formula: C26H24IN3O3S
• Molecular Weight: 585.47 g/mol
• Exact Mass: 585.06
• IUPAC Name: N-(4-iodophenyl)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
• SMILES: COc1ccc(CCN2C(=O)CC(C(=O)Nc3ccc(I)cc3)S/C2=N\c2ccccc2)cc1
• InChI: InChI=1S/C26H24IN3O3S/c1-33-22-13-7-18(8-14-22)15-16-30-24(31)17-23(25(32)28-21-11-9-19(27)10-12-21)34-26(30)29-20-5-3-2-4-6-20/h2-14,23H,15-17H2,1H3,(H,28,32)/b29-26-
• InChIKey: BOEXXNCGLXQWED-WCTVFOPTSA-N
• XLogP: 5.50
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.47
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 N-(4-iodophenyl)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide?

The IUPAC name of N-(4-iodophenyl)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide (CID 3282223) is N-(4-iodophenyl)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide.

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

The canonical SMILES for N-(4-iodophenyl)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide is COc1ccc(CCN2C(=O)CC(C(=O)Nc3ccc(I)cc3)S/C2=N\c2ccccc2)cc1.

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

The InChIKey is BOEXXNCGLXQWED-WCTVFOPTSA-N. The full InChI is InChI=1S/C26H24IN3O3S/c1-33-22-13-7-18(8-14-22)15-16-30-24(31)17-23(25(32)28-21-11-9-19(27)10-12-21)34-26(30)29-20-5-3-2-4-6-20/h2-14,23H,15-17H2,1H3,(H,28,32)/b29-26-.

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

N-(4-iodophenyl)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide has a molecular weight of 585.47 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-iodophenyl)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 3282223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).