N-(3-chloro-2-methylphenyl)-2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide

C27H30ClN3O2S — CID 3280254

About N-(3-chloro-2-methylphenyl)-2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide

N-(3-chloro-2-methylphenyl)-2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide (PubChem CID 3280254) has the molecular formula C27H30ClN3O2S and a molecular weight of 496.08 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-chloro-2-methylphenyl)-2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
• PubChem CID: 3280254
• Molecular Formula: C27H30ClN3O2S
• Molecular Weight: 496.08 g/mol
• Exact Mass: 495.17
• IUPAC Name: N-(3-chloro-2-methylphenyl)-2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
• SMILES: Cc1ccc(/N=C2\SC(CC(=O)Nc3cccc(Cl)c3C)C(=O)N2CCC2=CCCCC2)cc1
• InChI: InChI=1S/C27H30ClN3O2S/c1-18-11-13-21(14-12-18)29-27-31(16-15-20-7-4-3-5-8-20)26(33)24(34-27)17-25(32)30-23-10-6-9-22(28)19(23)2/h6-7,9-14,24H,3-5,8,15-17H2,1-2H3,(H,30,32)/b29-27-
• InChIKey: BHEFDWTZSWYVHC-OHYPFYFLSA-N
• XLogP: 6.81
• TPSA: 61.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.08
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide?

The IUPAC name of N-(3-chloro-2-methylphenyl)-2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide (CID 3280254) is N-(3-chloro-2-methylphenyl)-2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide.

What is the SMILES notation for N-(3-chloro-2-methylphenyl)-2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide?

The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide is Cc1ccc(/N=C2\SC(CC(=O)Nc3cccc(Cl)c3C)C(=O)N2CCC2=CCCCC2)cc1.

What is the InChIKey of N-(3-chloro-2-methylphenyl)-2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide?

The InChIKey is BHEFDWTZSWYVHC-OHYPFYFLSA-N. The full InChI is InChI=1S/C27H30ClN3O2S/c1-18-11-13-21(14-12-18)29-27-31(16-15-20-7-4-3-5-8-20)26(33)24(34-27)17-25(32)30-23-10-6-9-22(28)19(23)2/h6-7,9-14,24H,3-5,8,15-17H2,1-2H3,(H,30,32)/b29-27-.

What are the key properties of N-(3-chloro-2-methylphenyl)-2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide?

N-(3-chloro-2-methylphenyl)-2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide has a molecular weight of 496.08 g/mol, XLogP of 6.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-2-methylphenyl)-2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide is sourced from PubChem (CID 3280254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).