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

C25H24N4O4S — CID 31419744

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

(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-(4-methylphenyl)imidazol-4-one (PubChem CID 31419744) has the molecular formula C25H24N4O4S and a molecular weight of 476.56 g/mol. Its IUPAC name is (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-(4-methylphenyl)imidazol-4-one.

Molecular Properties

• Compound Name: (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-(4-methylphenyl)imidazol-4-one
• PubChem CID: 31419744
• Molecular Formula: C25H24N4O4S
• Molecular Weight: 476.56 g/mol
• Exact Mass: 476.15
• IUPAC Name: (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-(4-methylphenyl)imidazol-4-one
• SMILES: Cc1ccc(N2C(=O)/C(=C\c3ccc4c(c3)OCO4)N=C2SCc2nc(C(C)(C)C)no2)cc1
• InChI: InChI=1S/C25H24N4O4S/c1-15-5-8-17(9-6-15)29-22(30)18(11-16-7-10-19-20(12-16)32-14-31-19)26-24(29)34-13-21-27-23(28-33-21)25(2,3)4/h5-12H,13-14H2,1-4H3/b18-11+
• InChIKey: KWCVUZGJDNZZTP-WOJGMQOQSA-N
• XLogP: 5.08
• TPSA: 90.05 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.56
LogP ≤ 5	5.08
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)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-(4-methylphenyl)imidazol-4-one?

The IUPAC name of (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-(4-methylphenyl)imidazol-4-one (CID 31419744) is (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-(4-methylphenyl)imidazol-4-one.

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

The canonical SMILES for (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-(4-methylphenyl)imidazol-4-one is Cc1ccc(N2C(=O)/C(=C\c3ccc4c(c3)OCO4)N=C2SCc2nc(C(C)(C)C)no2)cc1.

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

The InChIKey is KWCVUZGJDNZZTP-WOJGMQOQSA-N. The full InChI is InChI=1S/C25H24N4O4S/c1-15-5-8-17(9-6-15)29-22(30)18(11-16-7-10-19-20(12-16)32-14-31-19)26-24(29)34-13-21-27-23(28-33-21)25(2,3)4/h5-12H,13-14H2,1-4H3/b18-11+.

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

(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-(4-methylphenyl)imidazol-4-one has a molecular weight of 476.56 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-(4-methylphenyl)imidazol-4-one is sourced from PubChem (CID 31419744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).