2-[4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide

C22H18F3N3O4S — CID 4281706

About 2-[4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide

2-[4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 4281706) has the molecular formula C22H18F3N3O4S and a molecular weight of 477.46 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
• PubChem CID: 4281706
• Molecular Formula: C22H18F3N3O4S
• Molecular Weight: 477.46 g/mol
• Exact Mass: 477.10
• IUPAC Name: 2-[4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
• SMILES: Cc1ccc(N2C(=O)C(=Cc3ccc4c(c3)OCO4)N=C2SCC(=O)NCC(F)(F)F)cc1
• InChI: InChI=1S/C22H18F3N3O4S/c1-13-2-5-15(6-3-13)28-20(30)16(8-14-4-7-17-18(9-14)32-12-31-17)27-21(28)33-10-19(29)26-11-22(23,24)25/h2-9H,10-12H2,1H3,(H,26,29)
• InChIKey: DJYRGQJJPHZGIH-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.46
LogP ≤ 5	3.88
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-[4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide?

The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide (CID 4281706) is 2-[4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide.

What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide?

The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide is Cc1ccc(N2C(=O)C(=Cc3ccc4c(c3)OCO4)N=C2SCC(=O)NCC(F)(F)F)cc1.

What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide?

The InChIKey is DJYRGQJJPHZGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O4S/c1-13-2-5-15(6-3-13)28-20(30)16(8-14-4-7-17-18(9-14)32-12-31-17)27-21(28)33-10-19(29)26-11-22(23,24)25/h2-9H,10-12H2,1H3,(H,26,29).

What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide?

2-[4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 477.46 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 4281706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).