ethyl 2-[[2-[(4E)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetyl]amino]benzoate

C30H29N3O5S — CID 2383283

About ethyl 2-[[2-[(4E)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetyl]amino]benzoate

ethyl 2-[[2-[(4E)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetyl]amino]benzoate (PubChem CID 2383283) has the molecular formula C30H29N3O5S and a molecular weight of 543.65 g/mol. Its IUPAC name is ethyl 2-[[2-[(4E)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[(4E)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetyl]amino]benzoate
• PubChem CID: 2383283
• Molecular Formula: C30H29N3O5S
• Molecular Weight: 543.65 g/mol
• Exact Mass: 543.18
• IUPAC Name: ethyl 2-[[2-[(4E)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetyl]amino]benzoate
• SMILES: CCOC(=O)c1ccccc1NC(=O)CSC1=N/C(=C/c2ccc(OC)cc2)C(=O)N1c1cc(C)cc(C)c1
• InChI: InChI=1S/C30H29N3O5S/c1-5-38-29(36)24-8-6-7-9-25(24)31-27(34)18-39-30-32-26(17-21-10-12-23(37-4)13-11-21)28(35)33(30)22-15-19(2)14-20(3)16-22/h6-17H,5,18H2,1-4H3,(H,31,34)/b26-17+
• InChIKey: ZKYWDYHSFCOFIT-YZSQISJMSA-N
• XLogP: 5.60
• TPSA: 97.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.65
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(4E)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetyl]amino]benzoate?

The IUPAC name of ethyl 2-[[2-[(4E)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetyl]amino]benzoate (CID 2383283) is ethyl 2-[[2-[(4E)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetyl]amino]benzoate.

What is the SMILES notation for ethyl 2-[[2-[(4E)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetyl]amino]benzoate?

The canonical SMILES for ethyl 2-[[2-[(4E)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)CSC1=N/C(=C/c2ccc(OC)cc2)C(=O)N1c1cc(C)cc(C)c1.

What is the InChIKey of ethyl 2-[[2-[(4E)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetyl]amino]benzoate?

The InChIKey is ZKYWDYHSFCOFIT-YZSQISJMSA-N. The full InChI is InChI=1S/C30H29N3O5S/c1-5-38-29(36)24-8-6-7-9-25(24)31-27(34)18-39-30-32-26(17-21-10-12-23(37-4)13-11-21)28(35)33(30)22-15-19(2)14-20(3)16-22/h6-17H,5,18H2,1-4H3,(H,31,34)/b26-17+.

What are the key properties of ethyl 2-[[2-[(4E)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetyl]amino]benzoate?

ethyl 2-[[2-[(4E)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetyl]amino]benzoate has a molecular weight of 543.65 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[(4E)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 2383283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).