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

C26H20N4O6S — CID 2375511

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

2-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(3-nitrophenyl)acetamide (PubChem CID 2375511) has the molecular formula C26H20N4O6S and a molecular weight of 516.54 g/mol. Its IUPAC name is 2-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(3-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(3-nitrophenyl)acetamide
• PubChem CID: 2375511
• Molecular Formula: C26H20N4O6S
• Molecular Weight: 516.54 g/mol
• Exact Mass: 516.11
• IUPAC Name: 2-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(3-nitrophenyl)acetamide
• SMILES: Cc1ccc(N2C(=O)/C(=C/c3ccc4c(c3)OCO4)N=C2SCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C26H20N4O6S/c1-16-5-8-19(9-6-16)29-25(32)21(11-17-7-10-22-23(12-17)36-15-35-22)28-26(29)37-14-24(31)27-18-3-2-4-20(13-18)30(33)34/h2-13H,14-15H2,1H3,(H,27,31)/b21-11-
• InChIKey: RCMKUVCJPMOETH-NHDPSOOVSA-N
• XLogP: 4.75
• TPSA: 123.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.54
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(3-nitrophenyl)acetamide (CID 2375511) is 2-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(3-nitrophenyl)acetamide.

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

The canonical SMILES for 2-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(3-nitrophenyl)acetamide is Cc1ccc(N2C(=O)/C(=C/c3ccc4c(c3)OCO4)N=C2SCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1.

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

The InChIKey is RCMKUVCJPMOETH-NHDPSOOVSA-N. The full InChI is InChI=1S/C26H20N4O6S/c1-16-5-8-19(9-6-16)29-25(32)21(11-17-7-10-22-23(12-17)36-15-35-22)28-26(29)37-14-24(31)27-18-3-2-4-20(13-18)30(33)34/h2-13H,14-15H2,1H3,(H,27,31)/b21-11-.

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

2-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(3-nitrophenyl)acetamide has a molecular weight of 516.54 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 2375511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).