2-(3-chlorophenyl)imino-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-iodophenyl)-4-oxo-1,3-thiazinane-6-carboxamide

C27H25ClIN3O4S — CID 4046883

About 2-(3-chlorophenyl)imino-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-iodophenyl)-4-oxo-1,3-thiazinane-6-carboxamide

2-(3-chlorophenyl)imino-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-iodophenyl)-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 4046883) has the molecular formula C27H25ClIN3O4S and a molecular weight of 649.94 g/mol. Its IUPAC name is 2-(3-chlorophenyl)imino-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-iodophenyl)-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

• Compound Name: 2-(3-chlorophenyl)imino-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-iodophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
• PubChem CID: 4046883
• Molecular Formula: C27H25ClIN3O4S
• Molecular Weight: 649.94 g/mol
• Exact Mass: 649.03
• IUPAC Name: 2-(3-chlorophenyl)imino-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-iodophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
• SMILES: COc1ccc(CCN2C(=O)CC(C(=O)Nc3ccc(I)cc3)S/C2=N\c2cccc(Cl)c2)cc1OC
• InChI: InChI=1S/C27H25ClIN3O4S/c1-35-22-11-6-17(14-23(22)36-2)12-13-32-25(33)16-24(26(34)30-20-9-7-19(29)8-10-20)37-27(32)31-21-5-3-4-18(28)15-21/h3-11,14-15,24H,12-13,16H2,1-2H3,(H,30,34)/b31-27-
• InChIKey: AUMMZSWHMOBTPW-QVTSOHHYSA-N
• XLogP: 6.16
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.94
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 2-(3-chlorophenyl)imino-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-iodophenyl)-4-oxo-1,3-thiazinane-6-carboxamide?

The IUPAC name of 2-(3-chlorophenyl)imino-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-iodophenyl)-4-oxo-1,3-thiazinane-6-carboxamide (CID 4046883) is 2-(3-chlorophenyl)imino-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-iodophenyl)-4-oxo-1,3-thiazinane-6-carboxamide.

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

The canonical SMILES for 2-(3-chlorophenyl)imino-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-iodophenyl)-4-oxo-1,3-thiazinane-6-carboxamide is COc1ccc(CCN2C(=O)CC(C(=O)Nc3ccc(I)cc3)S/C2=N\c2cccc(Cl)c2)cc1OC.

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

The InChIKey is AUMMZSWHMOBTPW-QVTSOHHYSA-N. The full InChI is InChI=1S/C27H25ClIN3O4S/c1-35-22-11-6-17(14-23(22)36-2)12-13-32-25(33)16-24(26(34)30-20-9-7-19(29)8-10-20)37-27(32)31-21-5-3-4-18(28)15-21/h3-11,14-15,24H,12-13,16H2,1-2H3,(H,30,34)/b31-27-.

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

2-(3-chlorophenyl)imino-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-iodophenyl)-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 649.94 g/mol, XLogP of 6.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chlorophenyl)imino-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-iodophenyl)-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 4046883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).