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

C26H23Cl2N3O3S — CID 4183045

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

3-[2-(4-chlorophenyl)ethyl]-2-(4-chlorophenyl)imino-N-(3-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 4183045) has the molecular formula C26H23Cl2N3O3S and a molecular weight of 528.46 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)ethyl]-2-(4-chlorophenyl)imino-N-(3-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

• Compound Name: 3-[2-(4-chlorophenyl)ethyl]-2-(4-chlorophenyl)imino-N-(3-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
• PubChem CID: 4183045
• Molecular Formula: C26H23Cl2N3O3S
• Molecular Weight: 528.46 g/mol
• Exact Mass: 527.08
• IUPAC Name: 3-[2-(4-chlorophenyl)ethyl]-2-(4-chlorophenyl)imino-N-(3-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
• SMILES: COc1cccc(NC(=O)C2CC(=O)N(CCc3ccc(Cl)cc3)/C(=N/c3ccc(Cl)cc3)S2)c1
• InChI: InChI=1S/C26H23Cl2N3O3S/c1-34-22-4-2-3-21(15-22)29-25(33)23-16-24(32)31(14-13-17-5-7-18(27)8-6-17)26(35-23)30-20-11-9-19(28)10-12-20/h2-12,15,23H,13-14,16H2,1H3,(H,29,33)/b30-26-
• InChIKey: UPPSUZFGZDMDBS-BXVZCJGGSA-N
• XLogP: 6.20
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.46
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)ethyl]-2-(4-chlorophenyl)imino-N-(3-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide?

The IUPAC name of 3-[2-(4-chlorophenyl)ethyl]-2-(4-chlorophenyl)imino-N-(3-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide (CID 4183045) is 3-[2-(4-chlorophenyl)ethyl]-2-(4-chlorophenyl)imino-N-(3-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide.

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

The canonical SMILES for 3-[2-(4-chlorophenyl)ethyl]-2-(4-chlorophenyl)imino-N-(3-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide is COc1cccc(NC(=O)C2CC(=O)N(CCc3ccc(Cl)cc3)/C(=N/c3ccc(Cl)cc3)S2)c1.

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

The InChIKey is UPPSUZFGZDMDBS-BXVZCJGGSA-N. The full InChI is InChI=1S/C26H23Cl2N3O3S/c1-34-22-4-2-3-21(15-22)29-25(33)23-16-24(32)31(14-13-17-5-7-18(27)8-6-17)26(35-23)30-20-11-9-19(28)10-12-20/h2-12,15,23H,13-14,16H2,1H3,(H,29,33)/b30-26-.

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

3-[2-(4-chlorophenyl)ethyl]-2-(4-chlorophenyl)imino-N-(3-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 528.46 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-chlorophenyl)ethyl]-2-(4-chlorophenyl)imino-N-(3-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 4183045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).