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

C28H24N4O7S — CID 4309653

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

2-[4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide (PubChem CID 4309653) has the molecular formula C28H24N4O7S and a molecular weight of 560.59 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide
• PubChem CID: 4309653
• Molecular Formula: C28H24N4O7S
• Molecular Weight: 560.59 g/mol
• Exact Mass: 560.14
• IUPAC Name: 2-[4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide
• SMILES: COc1cc(NC(=O)CSC2=NC(=Cc3ccc4c(c3)OCO4)C(=O)N2c2ccc(C)cc2)c(C)cc1[N+](=O)[O-]
• InChI: InChI=1S/C28H24N4O7S/c1-16-4-7-19(8-5-16)31-27(34)21(11-18-6-9-23-25(12-18)39-15-38-23)30-28(31)40-14-26(33)29-20-13-24(37-3)22(32(35)36)10-17(20)2/h4-13H,14-15H2,1-3H3,(H,29,33)
• InChIKey: QZRQYPQOVKGTCS-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 132.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.59
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide (CID 4309653) is 2-[4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide.

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

The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide is COc1cc(NC(=O)CSC2=NC(=Cc3ccc4c(c3)OCO4)C(=O)N2c2ccc(C)cc2)c(C)cc1[N+](=O)[O-].

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

The InChIKey is QZRQYPQOVKGTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O7S/c1-16-4-7-19(8-5-16)31-27(34)21(11-18-6-9-23-25(12-18)39-15-38-23)30-28(31)40-14-26(33)29-20-13-24(37-3)22(32(35)36)10-17(20)2/h4-13H,14-15H2,1-3H3,(H,29,33).

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

2-[4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide has a molecular weight of 560.59 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 9 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-(5-methoxy-2-methyl-4-nitrophenyl)acetamide is sourced from PubChem (CID 4309653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).