N-(4-acetamidophenyl)-2-[(4E)-4-[(2-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanamide

C27H23FN4O3S — CID 21232634

IUPACN-(4-acetamidophenyl)-2-[(4E)-4-[(2-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanamide
SMILESCC(=O)Nc1ccc(NC(=O)C(C)SC2=N/C(=C/c3ccccc3F)C(=O)N2c2ccccc2)cc1
InChIInChI=1S/C27H23FN4O3S/c1-17(25(34)30-21-14-12-20(13-15-21)29-18(2)33)36-27-31-24(16-19-8-6-7-11-23(19)28)26(35)32(27)22-9-4-3-5-10-22/h3-17H,1-2H3,(H,29,33)(H,30,34)/b24-16+
InChIKeyCXZXEVUXXNQPEL-LFVJCYFKSA-N
MW502.57 g/mol
LogP5.29
Rot. Bonds6

About N-(4-acetamidophenyl)-2-[(4E)-4-[(2-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanamide

N-(4-acetamidophenyl)-2-[(4E)-4-[(2-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanamide (PubChem CID 21232634) has the molecular formula C27H23FN4O3S and a molecular weight of 502.57 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-2-[(4E)-4-[(2-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-2-[(4E)-4-[(2-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanamide
PubChem CID21232634
Molecular FormulaC27H23FN4O3S
Molecular Weight502.57 g/mol
Exact Mass502.15
IUPAC NameN-(4-acetamidophenyl)-2-[(4E)-4-[(2-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanamide
SMILESCC(=O)Nc1ccc(NC(=O)C(C)SC2=N/C(=C/c3ccccc3F)C(=O)N2c2ccccc2)cc1
InChIInChI=1S/C27H23FN4O3S/c1-17(25(34)30-21-14-12-20(13-15-21)29-18(2)33)36-27-31-24(16-19-8-6-7-11-23(19)28)26(35)32(27)22-9-4-3-5-10-22/h3-17H,1-2H3,(H,29,33)(H,30,34)/b24-16+
InChIKeyCXZXEVUXXNQPEL-LFVJCYFKSA-N
XLogP5.29
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.57
LogP ≤ 55.29
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

4-[2-[(4E)-4-[(4-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]benzamide
CID 21232643
N-(3,5-dimethoxyphenyl)-2-[(4E)-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylpropanamide
CID 21232611
2-[4-[2-[(4Z)-4-[(2-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid
CID 21171790
2-[4-[2-[(4Z)-4-[(2-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid
CID 21172118
2-[4-[2-[(4Z)-4-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid
CID 21171886
2-[4-[2-[(4Z)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid
CID 21172392
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-[(1-methylpyrrol-3-yl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid
CID 21171524
2-[4-[2-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid
CID 21172350
2-[(4E)-1-(3-chloro-4-methoxyphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanyl-N-phenylpropanamide
CID 16503992
2-[4-[[2-[(4Z)-4-[(2-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]amino]phenyl]quinoline-4-carboxylic acid
CID 21171541
2-[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide
CID 6214794

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-2-[(4E)-4-[(2-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanamide?
The IUPAC name of N-(4-acetamidophenyl)-2-[(4E)-4-[(2-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanamide (CID 21232634) is N-(4-acetamidophenyl)-2-[(4E)-4-[(2-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanamide.
What is the SMILES notation for N-(4-acetamidophenyl)-2-[(4E)-4-[(2-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanamide?
The canonical SMILES for N-(4-acetamidophenyl)-2-[(4E)-4-[(2-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanamide is CC(=O)Nc1ccc(NC(=O)C(C)SC2=N/C(=C/c3ccccc3F)C(=O)N2c2ccccc2)cc1.
What is the InChIKey of N-(4-acetamidophenyl)-2-[(4E)-4-[(2-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanamide?
The InChIKey is CXZXEVUXXNQPEL-LFVJCYFKSA-N. The full InChI is InChI=1S/C27H23FN4O3S/c1-17(25(34)30-21-14-12-20(13-15-21)29-18(2)33)36-27-31-24(16-19-8-6-7-11-23(19)28)26(35)32(27)22-9-4-3-5-10-22/h3-17H,1-2H3,(H,29,33)(H,30,34)/b24-16+.
What are the key properties of N-(4-acetamidophenyl)-2-[(4E)-4-[(2-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanamide?
N-(4-acetamidophenyl)-2-[(4E)-4-[(2-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanamide has a molecular weight of 502.57 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-2-[(4E)-4-[(2-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanamide is sourced from PubChem (CID 21232634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).