(5Z)-3-(3-chloro-4-methoxyphenyl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5-(thiophen-2-ylmethylidene)imidazol-4-one

C20H17ClN4O3S2 — CID 24577018

About (5Z)-3-(3-chloro-4-methoxyphenyl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5-(thiophen-2-ylmethylidene)imidazol-4-one

(5Z)-3-(3-chloro-4-methoxyphenyl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5-(thiophen-2-ylmethylidene)imidazol-4-one (PubChem CID 24577018) has the molecular formula C20H17ClN4O3S2 and a molecular weight of 460.97 g/mol. Its IUPAC name is (5Z)-3-(3-chloro-4-methoxyphenyl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5-(thiophen-2-ylmethylidene)imidazol-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(3-chloro-4-methoxyphenyl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5-(thiophen-2-ylmethylidene)imidazol-4-one
• PubChem CID: 24577018
• Molecular Formula: C20H17ClN4O3S2
• Molecular Weight: 460.97 g/mol
• Exact Mass: 460.04
• IUPAC Name: (5Z)-3-(3-chloro-4-methoxyphenyl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5-(thiophen-2-ylmethylidene)imidazol-4-one
• SMILES: CCc1nnc(CSC2=N/C(=C\c3cccs3)C(=O)N2c2ccc(OC)c(Cl)c2)o1
• InChI: InChI=1S/C20H17ClN4O3S2/c1-3-17-23-24-18(28-17)11-30-20-22-15(10-13-5-4-8-29-13)19(26)25(20)12-6-7-16(27-2)14(21)9-12/h4-10H,3,11H2,1-2H3/b15-10-
• InChIKey: WKVJOKOTCJAGEQ-GDNBJRDFSA-N
• XLogP: 5.03
• TPSA: 80.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.97
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(3-chloro-4-methoxyphenyl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5-(thiophen-2-ylmethylidene)imidazol-4-one?

The IUPAC name of (5Z)-3-(3-chloro-4-methoxyphenyl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5-(thiophen-2-ylmethylidene)imidazol-4-one (CID 24577018) is (5Z)-3-(3-chloro-4-methoxyphenyl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5-(thiophen-2-ylmethylidene)imidazol-4-one.

What is the SMILES notation for (5Z)-3-(3-chloro-4-methoxyphenyl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5-(thiophen-2-ylmethylidene)imidazol-4-one?

The canonical SMILES for (5Z)-3-(3-chloro-4-methoxyphenyl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5-(thiophen-2-ylmethylidene)imidazol-4-one is CCc1nnc(CSC2=N/C(=C\c3cccs3)C(=O)N2c2ccc(OC)c(Cl)c2)o1.

What is the InChIKey of (5Z)-3-(3-chloro-4-methoxyphenyl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5-(thiophen-2-ylmethylidene)imidazol-4-one?

The InChIKey is WKVJOKOTCJAGEQ-GDNBJRDFSA-N. The full InChI is InChI=1S/C20H17ClN4O3S2/c1-3-17-23-24-18(28-17)11-30-20-22-15(10-13-5-4-8-29-13)19(26)25(20)12-6-7-16(27-2)14(21)9-12/h4-10H,3,11H2,1-2H3/b15-10-.

What are the key properties of (5Z)-3-(3-chloro-4-methoxyphenyl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5-(thiophen-2-ylmethylidene)imidazol-4-one?

(5Z)-3-(3-chloro-4-methoxyphenyl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5-(thiophen-2-ylmethylidene)imidazol-4-one has a molecular weight of 460.97 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(3-chloro-4-methoxyphenyl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5-(thiophen-2-ylmethylidene)imidazol-4-one is sourced from PubChem (CID 24577018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).