2-[[2-[5-oxo-1-phenyl-4-[(3-phenylmethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetyl]amino]benzamide

C32H26N4O4S — CID 71966832

IUPAC2-[[2-[5-oxo-1-phenyl-4-[(3-phenylmethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetyl]amino]benzamide
SMILESNC(=O)c1ccccc1NC(=O)CSC1=NC(=Cc2cccc(OCc3ccccc3)c2)C(=O)N1c1ccccc1
InChIInChI=1S/C32H26N4O4S/c33-30(38)26-16-7-8-17-27(26)34-29(37)21-41-32-35-28(31(39)36(32)24-13-5-2-6-14-24)19-23-12-9-15-25(18-23)40-20-22-10-3-1-4-11-22/h1-19H,20-21H2,(H2,33,38)(H,34,37)
InChIKeyXXMOSJBTIMAXHK-UHFFFAOYSA-N
MW562.65 g/mol
LogP5.48
Rot. Bonds9

About 2-[[2-[5-oxo-1-phenyl-4-[(3-phenylmethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetyl]amino]benzamide

2-[[2-[5-oxo-1-phenyl-4-[(3-phenylmethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetyl]amino]benzamide (PubChem CID 71966832) has the molecular formula C32H26N4O4S and a molecular weight of 562.65 g/mol. Its IUPAC name is 2-[[2-[5-oxo-1-phenyl-4-[(3-phenylmethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetyl]amino]benzamide.

Molecular Properties

Compound Name2-[[2-[5-oxo-1-phenyl-4-[(3-phenylmethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetyl]amino]benzamide
PubChem CID71966832
Molecular FormulaC32H26N4O4S
Molecular Weight562.65 g/mol
Exact Mass562.17
IUPAC Name2-[[2-[5-oxo-1-phenyl-4-[(3-phenylmethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetyl]amino]benzamide
SMILESNC(=O)c1ccccc1NC(=O)CSC1=NC(=Cc2cccc(OCc3ccccc3)c2)C(=O)N1c1ccccc1
InChIInChI=1S/C32H26N4O4S/c33-30(38)26-16-7-8-17-27(26)34-29(37)21-41-32-35-28(31(39)36(32)24-13-5-2-6-14-24)19-23-12-9-15-25(18-23)40-20-22-10-3-1-4-11-22/h1-19H,20-21H2,(H2,33,38)(H,34,37)
InChIKeyXXMOSJBTIMAXHK-UHFFFAOYSA-N
XLogP5.48
TPSA114.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.65
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[2-[(4E)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetyl]amino]benzoate
CID 2383283
2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 4645830
2-[4-[[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-methoxyphenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[2-(trifluoromethoxy)phenyl]acetamide
CID 91969939
2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 12005157
2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(2-phenylphenyl)acetamide
CID 16533155
2-[5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 91969805
2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(2-methylsulfanylphenyl)acetamide
CID 16533222
2-[(4Z)-4-[(3-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(1H-indol-6-yl)acetamide
CID 19058774
2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(4-fluoro-2-nitrophenyl)acetamide
CID 3546595
2-[(4E)-4-[(3-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide
CID 53294627
2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-methylacetamide
CID 7637273
2-[(4E)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(5-chloro-2-pyridinyl)acetamide
CID 16569794

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[5-oxo-1-phenyl-4-[(3-phenylmethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetyl]amino]benzamide?
The IUPAC name of 2-[[2-[5-oxo-1-phenyl-4-[(3-phenylmethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetyl]amino]benzamide (CID 71966832) is 2-[[2-[5-oxo-1-phenyl-4-[(3-phenylmethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetyl]amino]benzamide.
What is the SMILES notation for 2-[[2-[5-oxo-1-phenyl-4-[(3-phenylmethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetyl]amino]benzamide?
The canonical SMILES for 2-[[2-[5-oxo-1-phenyl-4-[(3-phenylmethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetyl]amino]benzamide is NC(=O)c1ccccc1NC(=O)CSC1=NC(=Cc2cccc(OCc3ccccc3)c2)C(=O)N1c1ccccc1.
What is the InChIKey of 2-[[2-[5-oxo-1-phenyl-4-[(3-phenylmethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetyl]amino]benzamide?
The InChIKey is XXMOSJBTIMAXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N4O4S/c33-30(38)26-16-7-8-17-27(26)34-29(37)21-41-32-35-28(31(39)36(32)24-13-5-2-6-14-24)19-23-12-9-15-25(18-23)40-20-22-10-3-1-4-11-22/h1-19H,20-21H2,(H2,33,38)(H,34,37).
What are the key properties of 2-[[2-[5-oxo-1-phenyl-4-[(3-phenylmethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetyl]amino]benzamide?
2-[[2-[5-oxo-1-phenyl-4-[(3-phenylmethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetyl]amino]benzamide has a molecular weight of 562.65 g/mol, XLogP of 5.48, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[5-oxo-1-phenyl-4-[(3-phenylmethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetyl]amino]benzamide is sourced from PubChem (CID 71966832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).