4-[2-[(4E)-4-[(4-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]benzamide

C27H24N4O3S — CID 21232643

IUPAC4-[2-[(4E)-4-[(4-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]benzamide
SMILESCc1ccc(/C=C2/N=C(SC(C)C(=O)Nc3ccc(C(N)=O)cc3)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C27H24N4O3S/c1-17-8-10-19(11-9-17)16-23-26(34)31(22-6-4-3-5-7-22)27(30-23)35-18(2)25(33)29-21-14-12-20(13-15-21)24(28)32/h3-16,18H,1-2H3,(H2,28,32)(H,29,33)/b23-16+
InChIKeyOWDVGGCRPVMHPT-XQNSMLJCSA-N
MW484.58 g/mol
LogP4.60
Rot. Bonds6

About 4-[2-[(4E)-4-[(4-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]benzamide

4-[2-[(4E)-4-[(4-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]benzamide (PubChem CID 21232643) has the molecular formula C27H24N4O3S and a molecular weight of 484.58 g/mol. Its IUPAC name is 4-[2-[(4E)-4-[(4-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]benzamide.

Molecular Properties

Compound Name4-[2-[(4E)-4-[(4-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]benzamide
PubChem CID21232643
Molecular FormulaC27H24N4O3S
Molecular Weight484.58 g/mol
Exact Mass484.16
IUPAC Name4-[2-[(4E)-4-[(4-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]benzamide
SMILESCc1ccc(/C=C2/N=C(SC(C)C(=O)Nc3ccc(C(N)=O)cc3)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C27H24N4O3S/c1-17-8-10-19(11-9-17)16-23-26(34)31(22-6-4-3-5-7-22)27(30-23)35-18(2)25(33)29-21-14-12-20(13-15-21)24(28)32/h3-16,18H,1-2H3,(H2,28,32)(H,29,33)/b23-16+
InChIKeyOWDVGGCRPVMHPT-XQNSMLJCSA-N
XLogP4.60
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-carbamoyl-2-[1-(4-methylphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylpropanamide
CID 4240392
N-carbamoyl-2-[(4Z)-1-(4-methylphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylpropanamide
CID 6381026
2-[4-[2-[(4Z)-5-oxo-1-phenyl-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid
CID 21172337
2-[4-[2-[(4Z)-4-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid
CID 21171886
N-(4-acetamidophenyl)-2-[(4E)-4-[(2-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanamide
CID 21232634
2-[4-[2-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid
CID 21172350
2-[4-[2-[(4Z)-4-[(1-methylpyrrol-3-yl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid
CID 21171524
2-[4-[2-[(4Z)-4-[(2-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid
CID 21171790
(5Z)-5-benzylidene-3-phenyl-2-propan-2-ylsulfanylimidazol-4-one
CID 11023709
methyl 2-[2-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]benzoate
CID 21232623
2-[1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(4-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]imidazol-4-one
CID 5137062
2-[4-[2-[(4Z)-4-[(2-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid
CID 21172118

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4E)-4-[(4-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]benzamide?
The IUPAC name of 4-[2-[(4E)-4-[(4-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]benzamide (CID 21232643) is 4-[2-[(4E)-4-[(4-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]benzamide.
What is the SMILES notation for 4-[2-[(4E)-4-[(4-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]benzamide?
The canonical SMILES for 4-[2-[(4E)-4-[(4-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]benzamide is Cc1ccc(/C=C2/N=C(SC(C)C(=O)Nc3ccc(C(N)=O)cc3)N(c3ccccc3)C2=O)cc1.
What is the InChIKey of 4-[2-[(4E)-4-[(4-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]benzamide?
The InChIKey is OWDVGGCRPVMHPT-XQNSMLJCSA-N. The full InChI is InChI=1S/C27H24N4O3S/c1-17-8-10-19(11-9-17)16-23-26(34)31(22-6-4-3-5-7-22)27(30-23)35-18(2)25(33)29-21-14-12-20(13-15-21)24(28)32/h3-16,18H,1-2H3,(H2,28,32)(H,29,33)/b23-16+.
What are the key properties of 4-[2-[(4E)-4-[(4-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]benzamide?
4-[2-[(4E)-4-[(4-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]benzamide has a molecular weight of 484.58 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4E)-4-[(4-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]benzamide is sourced from PubChem (CID 21232643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).