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

C21H21ClN4O4S2 — CID 3532149

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

2-[1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-(propan-2-ylcarbamoyl)acetamide (PubChem CID 3532149) has the molecular formula C21H21ClN4O4S2 and a molecular weight of 493.01 g/mol. Its IUPAC name is 2-[1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-(propan-2-ylcarbamoyl)acetamide.

Molecular Properties

• Compound Name: 2-[1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-(propan-2-ylcarbamoyl)acetamide
• PubChem CID: 3532149
• Molecular Formula: C21H21ClN4O4S2
• Molecular Weight: 493.01 g/mol
• Exact Mass: 492.07
• IUPAC Name: 2-[1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-(propan-2-ylcarbamoyl)acetamide
• SMILES: COc1ccc(N2C(=O)C(=Cc3cccs3)N=C2SCC(=O)NC(=O)NC(C)C)cc1Cl
• InChI: InChI=1S/C21H21ClN4O4S2/c1-12(2)23-20(29)25-18(27)11-32-21-24-16(10-14-5-4-8-31-14)19(28)26(21)13-6-7-17(30-3)15(22)9-13/h4-10,12H,11H2,1-3H3,(H2,23,25,27,29)
• InChIKey: GWDGBWMJNMFTRB-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 100.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.01
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(propan-2-ylcarbamoyl)acetamide?

The IUPAC name of 2-[1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-(propan-2-ylcarbamoyl)acetamide (CID 3532149) is 2-[1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-(propan-2-ylcarbamoyl)acetamide.

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

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

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

The InChIKey is GWDGBWMJNMFTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O4S2/c1-12(2)23-20(29)25-18(27)11-32-21-24-16(10-14-5-4-8-31-14)19(28)26(21)13-6-7-17(30-3)15(22)9-13/h4-10,12H,11H2,1-3H3,(H2,23,25,27,29).

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

2-[1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-(propan-2-ylcarbamoyl)acetamide has a molecular weight of 493.01 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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-(propan-2-ylcarbamoyl)acetamide is sourced from PubChem (CID 3532149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).