N-(4,5-dimethyl-2-nitrophenyl)-2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide

C29H28N4O5S — CID 16796688

About N-(4,5-dimethyl-2-nitrophenyl)-2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide

N-(4,5-dimethyl-2-nitrophenyl)-2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide (PubChem CID 16796688) has the molecular formula C29H28N4O5S and a molecular weight of 544.63 g/mol. Its IUPAC name is N-(4,5-dimethyl-2-nitrophenyl)-2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-(4,5-dimethyl-2-nitrophenyl)-2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide
• PubChem CID: 16796688
• Molecular Formula: C29H28N4O5S
• Molecular Weight: 544.63 g/mol
• Exact Mass: 544.18
• IUPAC Name: N-(4,5-dimethyl-2-nitrophenyl)-2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide
• SMILES: COc1ccc(/C=C2\N=C(SCC(=O)Nc3cc(C)c(C)cc3[N+](=O)[O-])N(c3cc(C)cc(C)c3)C2=O)cc1
• InChI: InChI=1S/C29H28N4O5S/c1-17-10-18(2)12-22(11-17)32-28(35)25(15-21-6-8-23(38-5)9-7-21)31-29(32)39-16-27(34)30-24-13-19(3)20(4)14-26(24)33(36)37/h6-15H,16H2,1-5H3,(H,30,34)/b25-15-
• InChIKey: WASZJUUNNNRJGW-MYYYXRDXSA-N
• XLogP: 5.95
• TPSA: 114.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.63
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 N-(4,5-dimethyl-2-nitrophenyl)-2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide?

The IUPAC name of N-(4,5-dimethyl-2-nitrophenyl)-2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide (CID 16796688) is N-(4,5-dimethyl-2-nitrophenyl)-2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide.

What is the SMILES notation for N-(4,5-dimethyl-2-nitrophenyl)-2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide?

The canonical SMILES for N-(4,5-dimethyl-2-nitrophenyl)-2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide is COc1ccc(/C=C2\N=C(SCC(=O)Nc3cc(C)c(C)cc3[N+](=O)[O-])N(c3cc(C)cc(C)c3)C2=O)cc1.

What is the InChIKey of N-(4,5-dimethyl-2-nitrophenyl)-2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide?

The InChIKey is WASZJUUNNNRJGW-MYYYXRDXSA-N. The full InChI is InChI=1S/C29H28N4O5S/c1-17-10-18(2)12-22(11-17)32-28(35)25(15-21-6-8-23(38-5)9-7-21)31-29(32)39-16-27(34)30-24-13-19(3)20(4)14-26(24)33(36)37/h6-15H,16H2,1-5H3,(H,30,34)/b25-15-.

What are the key properties of N-(4,5-dimethyl-2-nitrophenyl)-2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide?

N-(4,5-dimethyl-2-nitrophenyl)-2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide has a molecular weight of 544.63 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,5-dimethyl-2-nitrophenyl)-2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 16796688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).