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

C26H23ClFN3O3S — CID 3400044

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

3-[2-(4-chlorophenyl)ethyl]-2-(4-fluorophenyl)imino-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 3400044) has the molecular formula C26H23ClFN3O3S and a molecular weight of 512.01 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)ethyl]-2-(4-fluorophenyl)imino-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

• Compound Name: 3-[2-(4-chlorophenyl)ethyl]-2-(4-fluorophenyl)imino-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
• PubChem CID: 3400044
• Molecular Formula: C26H23ClFN3O3S
• Molecular Weight: 512.01 g/mol
• Exact Mass: 511.11
• IUPAC Name: 3-[2-(4-chlorophenyl)ethyl]-2-(4-fluorophenyl)imino-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
• SMILES: COc1ccc(NC(=O)C2CC(=O)N(CCc3ccc(Cl)cc3)/C(=N/c3ccc(F)cc3)S2)cc1
• InChI: InChI=1S/C26H23ClFN3O3S/c1-34-22-12-10-20(11-13-22)29-25(33)23-16-24(32)31(15-14-17-2-4-18(27)5-3-17)26(35-23)30-21-8-6-19(28)7-9-21/h2-13,23H,14-16H2,1H3,(H,29,33)/b30-26-
• InChIKey: OMNOEODFFURHBH-BXVZCJGGSA-N
• XLogP: 5.69
• 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	512.01
LogP ≤ 5	5.69
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-fluorophenyl)imino-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide?

The IUPAC name of 3-[2-(4-chlorophenyl)ethyl]-2-(4-fluorophenyl)imino-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide (CID 3400044) is 3-[2-(4-chlorophenyl)ethyl]-2-(4-fluorophenyl)imino-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide.

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

The canonical SMILES for 3-[2-(4-chlorophenyl)ethyl]-2-(4-fluorophenyl)imino-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide is COc1ccc(NC(=O)C2CC(=O)N(CCc3ccc(Cl)cc3)/C(=N/c3ccc(F)cc3)S2)cc1.

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

The InChIKey is OMNOEODFFURHBH-BXVZCJGGSA-N. The full InChI is InChI=1S/C26H23ClFN3O3S/c1-34-22-12-10-20(11-13-22)29-25(33)23-16-24(32)31(15-14-17-2-4-18(27)5-3-17)26(35-23)30-21-8-6-19(28)7-9-21/h2-13,23H,14-16H2,1H3,(H,29,33)/b30-26-.

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

3-[2-(4-chlorophenyl)ethyl]-2-(4-fluorophenyl)imino-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 512.01 g/mol, XLogP of 5.69, 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-fluorophenyl)imino-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 3400044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).