2-[2-(5-chlorothiophen-2-yl)sulfonylimino-3-cyclohexyl-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide

C21H22ClN3O4S3 — CID 3921463

About 2-[2-(5-chlorothiophen-2-yl)sulfonylimino-3-cyclohexyl-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide

2-[2-(5-chlorothiophen-2-yl)sulfonylimino-3-cyclohexyl-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide (PubChem CID 3921463) has the molecular formula C21H22ClN3O4S3 and a molecular weight of 512.08 g/mol. Its IUPAC name is 2-[2-(5-chlorothiophen-2-yl)sulfonylimino-3-cyclohexyl-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[2-(5-chlorothiophen-2-yl)sulfonylimino-3-cyclohexyl-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
• PubChem CID: 3921463
• Molecular Formula: C21H22ClN3O4S3
• Molecular Weight: 512.08 g/mol
• Exact Mass: 511.05
• IUPAC Name: 2-[2-(5-chlorothiophen-2-yl)sulfonylimino-3-cyclohexyl-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
• SMILES: O=C(CC1SC(=NS(=O)(=O)c2ccc(Cl)s2)N(C2CCCCC2)C1=O)Nc1ccccc1
• InChI: InChI=1S/C21H22ClN3O4S3/c22-17-11-12-19(31-17)32(28,29)24-21-25(15-9-5-2-6-10-15)20(27)16(30-21)13-18(26)23-14-7-3-1-4-8-14/h1,3-4,7-8,11-12,15-16H,2,5-6,9-10,13H2,(H,23,26)
• InChIKey: WROLBUYWDYGOSB-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 95.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.08
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chlorothiophen-2-yl)sulfonylimino-3-cyclohexyl-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide?

The IUPAC name of 2-[2-(5-chlorothiophen-2-yl)sulfonylimino-3-cyclohexyl-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide (CID 3921463) is 2-[2-(5-chlorothiophen-2-yl)sulfonylimino-3-cyclohexyl-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide.

What is the SMILES notation for 2-[2-(5-chlorothiophen-2-yl)sulfonylimino-3-cyclohexyl-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide?

The canonical SMILES for 2-[2-(5-chlorothiophen-2-yl)sulfonylimino-3-cyclohexyl-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide is O=C(CC1SC(=NS(=O)(=O)c2ccc(Cl)s2)N(C2CCCCC2)C1=O)Nc1ccccc1.

What is the InChIKey of 2-[2-(5-chlorothiophen-2-yl)sulfonylimino-3-cyclohexyl-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide?

The InChIKey is WROLBUYWDYGOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O4S3/c22-17-11-12-19(31-17)32(28,29)24-21-25(15-9-5-2-6-10-15)20(27)16(30-21)13-18(26)23-14-7-3-1-4-8-14/h1,3-4,7-8,11-12,15-16H,2,5-6,9-10,13H2,(H,23,26).

What are the key properties of 2-[2-(5-chlorothiophen-2-yl)sulfonylimino-3-cyclohexyl-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide?

2-[2-(5-chlorothiophen-2-yl)sulfonylimino-3-cyclohexyl-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide has a molecular weight of 512.08 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(5-chlorothiophen-2-yl)sulfonylimino-3-cyclohexyl-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide is sourced from PubChem (CID 3921463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).