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

C27H26ClN3O2S — CID 4128751

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

3-[2-(4-chlorophenyl)ethyl]-4-oxo-N-(2-phenylethyl)-2-phenylimino-1,3-thiazinane-6-carboxamide (PubChem CID 4128751) has the molecular formula C27H26ClN3O2S and a molecular weight of 492.04 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)ethyl]-4-oxo-N-(2-phenylethyl)-2-phenylimino-1,3-thiazinane-6-carboxamide.

Molecular Properties

• Compound Name: 3-[2-(4-chlorophenyl)ethyl]-4-oxo-N-(2-phenylethyl)-2-phenylimino-1,3-thiazinane-6-carboxamide
• PubChem CID: 4128751
• Molecular Formula: C27H26ClN3O2S
• Molecular Weight: 492.04 g/mol
• Exact Mass: 491.14
• IUPAC Name: 3-[2-(4-chlorophenyl)ethyl]-4-oxo-N-(2-phenylethyl)-2-phenylimino-1,3-thiazinane-6-carboxamide
• SMILES: O=C(NCCc1ccccc1)C1CC(=O)N(CCc2ccc(Cl)cc2)/C(=N/c2ccccc2)S1
• InChI: InChI=1S/C27H26ClN3O2S/c28-22-13-11-21(12-14-22)16-18-31-25(32)19-24(34-27(31)30-23-9-5-2-6-10-23)26(33)29-17-15-20-7-3-1-4-8-20/h1-14,24H,15-19H2,(H,29,33)/b30-27-
• InChIKey: OYGFSKCKKMCSIZ-IKPAITLHSA-N
• XLogP: 5.26
• TPSA: 61.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.04
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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]-4-oxo-N-(2-phenylethyl)-2-phenylimino-1,3-thiazinane-6-carboxamide?

The IUPAC name of 3-[2-(4-chlorophenyl)ethyl]-4-oxo-N-(2-phenylethyl)-2-phenylimino-1,3-thiazinane-6-carboxamide (CID 4128751) is 3-[2-(4-chlorophenyl)ethyl]-4-oxo-N-(2-phenylethyl)-2-phenylimino-1,3-thiazinane-6-carboxamide.

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

The canonical SMILES for 3-[2-(4-chlorophenyl)ethyl]-4-oxo-N-(2-phenylethyl)-2-phenylimino-1,3-thiazinane-6-carboxamide is O=C(NCCc1ccccc1)C1CC(=O)N(CCc2ccc(Cl)cc2)/C(=N/c2ccccc2)S1.

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

The InChIKey is OYGFSKCKKMCSIZ-IKPAITLHSA-N. The full InChI is InChI=1S/C27H26ClN3O2S/c28-22-13-11-21(12-14-22)16-18-31-25(32)19-24(34-27(31)30-23-9-5-2-6-10-23)26(33)29-17-15-20-7-3-1-4-8-20/h1-14,24H,15-19H2,(H,29,33)/b30-27-.

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

3-[2-(4-chlorophenyl)ethyl]-4-oxo-N-(2-phenylethyl)-2-phenylimino-1,3-thiazinane-6-carboxamide has a molecular weight of 492.04 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-chlorophenyl)ethyl]-4-oxo-N-(2-phenylethyl)-2-phenylimino-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 4128751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).