2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-(2-methylphenyl)acetamide

C24H20ClN3O3S2 — CID 6219678

About 2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-(2-methylphenyl)acetamide

2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-(2-methylphenyl)acetamide (PubChem CID 6219678) has the molecular formula C24H20ClN3O3S2 and a molecular weight of 498.03 g/mol. Its IUPAC name is 2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-(2-methylphenyl)acetamide
• PubChem CID: 6219678
• Molecular Formula: C24H20ClN3O3S2
• Molecular Weight: 498.03 g/mol
• Exact Mass: 497.06
• IUPAC Name: 2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-(2-methylphenyl)acetamide
• SMILES: COc1ccc(N2C(=O)/C(=C/c3cccs3)N=C2SCC(=O)Nc2ccccc2C)cc1Cl
• InChI: InChI=1S/C24H20ClN3O3S2/c1-15-6-3-4-8-19(15)26-22(29)14-33-24-27-20(13-17-7-5-11-32-17)23(30)28(24)16-9-10-21(31-2)18(25)12-16/h3-13H,14H2,1-2H3,(H,26,29)/b20-13-
• InChIKey: BQONBDWDAOEAQM-MOSHPQCFSA-N
• XLogP: 5.83
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.03
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-(2-methylphenyl)acetamide?

The IUPAC name of 2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-(2-methylphenyl)acetamide (CID 6219678) is 2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-(2-methylphenyl)acetamide.

What is the SMILES notation for 2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-(2-methylphenyl)acetamide?

The canonical SMILES for 2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-(2-methylphenyl)acetamide is COc1ccc(N2C(=O)/C(=C/c3cccs3)N=C2SCC(=O)Nc2ccccc2C)cc1Cl.

What is the InChIKey of 2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-(2-methylphenyl)acetamide?

The InChIKey is BQONBDWDAOEAQM-MOSHPQCFSA-N. The full InChI is InChI=1S/C24H20ClN3O3S2/c1-15-6-3-4-8-19(15)26-22(29)14-33-24-27-20(13-17-7-5-11-32-17)23(30)28(24)16-9-10-21(31-2)18(25)12-16/h3-13H,14H2,1-2H3,(H,26,29)/b20-13-.

What are the key properties of 2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-(2-methylphenyl)acetamide?

2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-(2-methylphenyl)acetamide has a molecular weight of 498.03 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 6219678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).