2-[(4E)-1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-cyclopropylacetamide

C20H18ClN3O3S2 — CID 2680958

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

2-[(4E)-1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-cyclopropylacetamide (PubChem CID 2680958) has the molecular formula C20H18ClN3O3S2 and a molecular weight of 447.97 g/mol. Its IUPAC name is 2-[(4E)-1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-cyclopropylacetamide.

Molecular Properties

• Compound Name: 2-[(4E)-1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-cyclopropylacetamide
• PubChem CID: 2680958
• Molecular Formula: C20H18ClN3O3S2
• Molecular Weight: 447.97 g/mol
• Exact Mass: 447.05
• IUPAC Name: 2-[(4E)-1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-cyclopropylacetamide
• SMILES: COc1ccc(N2C(=O)/C(=C\c3cccs3)N=C2SCC(=O)NC2CC2)cc1Cl
• InChI: InChI=1S/C20H18ClN3O3S2/c1-27-17-7-6-13(9-15(17)21)24-19(26)16(10-14-3-2-8-28-14)23-20(24)29-11-18(25)22-12-4-5-12/h2-3,6-10,12H,4-5,11H2,1H3,(H,22,25)/b16-10+
• InChIKey: UXPIRKFIUUGNKM-MHWRWJLKSA-N
• XLogP: 4.17
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.97
LogP ≤ 5	4.17
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-[(4E)-1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-cyclopropylacetamide?

The IUPAC name of 2-[(4E)-1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-cyclopropylacetamide (CID 2680958) is 2-[(4E)-1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-cyclopropylacetamide.

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

The canonical SMILES for 2-[(4E)-1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-cyclopropylacetamide is COc1ccc(N2C(=O)/C(=C\c3cccs3)N=C2SCC(=O)NC2CC2)cc1Cl.

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

The InChIKey is UXPIRKFIUUGNKM-MHWRWJLKSA-N. The full InChI is InChI=1S/C20H18ClN3O3S2/c1-27-17-7-6-13(9-15(17)21)24-19(26)16(10-14-3-2-8-28-14)23-20(24)29-11-18(25)22-12-4-5-12/h2-3,6-10,12H,4-5,11H2,1H3,(H,22,25)/b16-10+.

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

2-[(4E)-1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-cyclopropylacetamide has a molecular weight of 447.97 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4E)-1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-cyclopropylacetamide is sourced from PubChem (CID 2680958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).