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

C19H15ClF3N3O3S2 — CID 3511191

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

2-[1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 3511191) has the molecular formula C19H15ClF3N3O3S2 and a molecular weight of 489.93 g/mol. Its IUPAC name is 2-[1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

• Compound Name: 2-[1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
• PubChem CID: 3511191
• Molecular Formula: C19H15ClF3N3O3S2
• Molecular Weight: 489.93 g/mol
• Exact Mass: 489.02
• IUPAC Name: 2-[1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
• SMILES: COc1ccc(N2C(=O)C(=Cc3cccs3)N=C2SCC(=O)NCC(F)(F)F)cc1Cl
• InChI: InChI=1S/C19H15ClF3N3O3S2/c1-29-15-5-4-11(7-13(15)20)26-17(28)14(8-12-3-2-6-30-12)25-18(26)31-9-16(27)24-10-19(21,22)23/h2-8H,9-10H2,1H3,(H,24,27)
• InChIKey: IDXLHBLEAZUIMK-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.93
LogP ≤ 5	4.57
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-[1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide?

The IUPAC name of 2-[1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide (CID 3511191) is 2-[1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide.

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

The canonical SMILES for 2-[1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide is COc1ccc(N2C(=O)C(=Cc3cccs3)N=C2SCC(=O)NCC(F)(F)F)cc1Cl.

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

The InChIKey is IDXLHBLEAZUIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3N3O3S2/c1-29-15-5-4-11(7-13(15)20)26-17(28)14(8-12-3-2-6-30-12)25-18(26)31-9-16(27)24-10-19(21,22)23/h2-8H,9-10H2,1H3,(H,24,27).

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

2-[1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 489.93 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 3511191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).