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

C20H20IN3O3S — CID 3260568

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

3-ethyl-2-(4-iodophenyl)imino-N-(2-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 3260568) has the molecular formula C20H20IN3O3S and a molecular weight of 509.37 g/mol. Its IUPAC name is 3-ethyl-2-(4-iodophenyl)imino-N-(2-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

• Compound Name: 3-ethyl-2-(4-iodophenyl)imino-N-(2-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
• PubChem CID: 3260568
• Molecular Formula: C20H20IN3O3S
• Molecular Weight: 509.37 g/mol
• Exact Mass: 509.03
• IUPAC Name: 3-ethyl-2-(4-iodophenyl)imino-N-(2-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
• SMILES: CCN1C(=O)CC(C(=O)Nc2ccccc2OC)S/C1=N\c1ccc(I)cc1
• InChI: InChI=1S/C20H20IN3O3S/c1-3-24-18(25)12-17(19(26)23-15-6-4-5-7-16(15)27-2)28-20(24)22-14-10-8-13(21)9-11-14/h4-11,17H,3,12H2,1-2H3,(H,23,26)/b22-20-
• InChIKey: JOFXSQLROKYKSV-XDOYNYLZSA-N
• XLogP: 4.28
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.37
LogP ≤ 5	4.28
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 3-ethyl-2-(4-iodophenyl)imino-N-(2-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide?

The IUPAC name of 3-ethyl-2-(4-iodophenyl)imino-N-(2-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide (CID 3260568) is 3-ethyl-2-(4-iodophenyl)imino-N-(2-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide.

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

The canonical SMILES for 3-ethyl-2-(4-iodophenyl)imino-N-(2-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide is CCN1C(=O)CC(C(=O)Nc2ccccc2OC)S/C1=N\c1ccc(I)cc1.

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

The InChIKey is JOFXSQLROKYKSV-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H20IN3O3S/c1-3-24-18(25)12-17(19(26)23-15-6-4-5-7-16(15)27-2)28-20(24)22-14-10-8-13(21)9-11-14/h4-11,17H,3,12H2,1-2H3,(H,23,26)/b22-20-.

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

3-ethyl-2-(4-iodophenyl)imino-N-(2-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 509.37 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-2-(4-iodophenyl)imino-N-(2-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 3260568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).