2-[3-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide

C27H29ClN4O2S — CID 4874415

About 2-[3-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide

2-[3-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide (PubChem CID 4874415) has the molecular formula C27H29ClN4O2S and a molecular weight of 509.08 g/mol. Its IUPAC name is 2-[3-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[3-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
• PubChem CID: 4874415
• Molecular Formula: C27H29ClN4O2S
• Molecular Weight: 509.08 g/mol
• Exact Mass: 508.17
• IUPAC Name: 2-[3-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
• SMILES: O=C(CC1S/C(=N\C2CCCCC2)N(CCc2c[nH]c3ccc(Cl)cc23)C1=O)Nc1ccccc1
• InChI: InChI=1S/C27H29ClN4O2S/c28-19-11-12-23-22(15-19)18(17-29-23)13-14-32-26(34)24(16-25(33)30-20-7-3-1-4-8-20)35-27(32)31-21-9-5-2-6-10-21/h1,3-4,7-8,11-12,15,17,21,24,29H,2,5-6,9-10,13-14,16H2,(H,30,33)/b31-27-
• InChIKey: KPLWKORIVJBRLF-QVTSOHHYSA-N
• XLogP: 6.03
• TPSA: 77.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.08
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
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 2-[3-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide?

The IUPAC name of 2-[3-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide (CID 4874415) is 2-[3-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide.

What is the SMILES notation for 2-[3-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide?

The canonical SMILES for 2-[3-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide is O=C(CC1S/C(=N\C2CCCCC2)N(CCc2c[nH]c3ccc(Cl)cc23)C1=O)Nc1ccccc1.

What is the InChIKey of 2-[3-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide?

The InChIKey is KPLWKORIVJBRLF-QVTSOHHYSA-N. The full InChI is InChI=1S/C27H29ClN4O2S/c28-19-11-12-23-22(15-19)18(17-29-23)13-14-32-26(34)24(16-25(33)30-20-7-3-1-4-8-20)35-27(32)31-21-9-5-2-6-10-21/h1,3-4,7-8,11-12,15,17,21,24,29H,2,5-6,9-10,13-14,16H2,(H,30,33)/b31-27-.

What are the key properties of 2-[3-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide?

2-[3-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide has a molecular weight of 509.08 g/mol, XLogP of 6.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide is sourced from PubChem (CID 4874415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).