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

C22H21ClN4O3S2 — CID 35356293

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

(5E)-2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-(3-chloro-4-methoxyphenyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one (PubChem CID 35356293) has the molecular formula C22H21ClN4O3S2 and a molecular weight of 489.02 g/mol. Its IUPAC name is (5E)-2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-(3-chloro-4-methoxyphenyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one.

Molecular Properties

• Compound Name: (5E)-2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-(3-chloro-4-methoxyphenyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one
• PubChem CID: 35356293
• Molecular Formula: C22H21ClN4O3S2
• Molecular Weight: 489.02 g/mol
• Exact Mass: 488.07
• IUPAC Name: (5E)-2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-(3-chloro-4-methoxyphenyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one
• SMILES: COc1ccc(N2C(=O)/C(=C\c3cccs3)N=C2SCc2noc(C(C)(C)C)n2)cc1Cl
• InChI: InChI=1S/C22H21ClN4O3S2/c1-22(2,3)20-25-18(26-30-20)12-32-21-24-16(11-14-6-5-9-31-14)19(28)27(21)13-7-8-17(29-4)15(23)10-13/h5-11H,12H2,1-4H3/b16-11+
• InChIKey: NNVCFJRWNLOXJK-LFIBNONCSA-N
• XLogP: 5.77
• TPSA: 80.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.02
LogP ≤ 5	5.77
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 (5E)-2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-(3-chloro-4-methoxyphenyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one?

The IUPAC name of (5E)-2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-(3-chloro-4-methoxyphenyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one (CID 35356293) is (5E)-2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-(3-chloro-4-methoxyphenyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one.

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

The canonical SMILES for (5E)-2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-(3-chloro-4-methoxyphenyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one is COc1ccc(N2C(=O)/C(=C\c3cccs3)N=C2SCc2noc(C(C)(C)C)n2)cc1Cl.

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

The InChIKey is NNVCFJRWNLOXJK-LFIBNONCSA-N. The full InChI is InChI=1S/C22H21ClN4O3S2/c1-22(2,3)20-25-18(26-30-20)12-32-21-24-16(11-14-6-5-9-31-14)19(28)27(21)13-7-8-17(29-4)15(23)10-13/h5-11H,12H2,1-4H3/b16-11+.

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

(5E)-2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-(3-chloro-4-methoxyphenyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one has a molecular weight of 489.02 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-(3-chloro-4-methoxyphenyl)-5-(thiophen-2-ylmethylidene)imidazol-4-one is sourced from PubChem (CID 35356293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).