2-[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide

C22H21FN4O3S — CID 6214794

IUPAC2-[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide
SMILESCCNC(=O)NC(=O)C(C)SC1=N/C(=C\c2ccccc2)C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C22H21FN4O3S/c1-3-24-21(30)26-19(28)14(2)31-22-25-18(13-15-7-5-4-6-8-15)20(29)27(22)17-11-9-16(23)10-12-17/h4-14H,3H2,1-2H3,(H2,24,26,28,30)/b18-13-
InChIKeyOEWKPVAAJHAVMZ-AQTBWJFISA-N
MW440.50 g/mol
LogP3.54
Rot. Bonds5

About 2-[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide

2-[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide (PubChem CID 6214794) has the molecular formula C22H21FN4O3S and a molecular weight of 440.50 g/mol. Its IUPAC name is 2-[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide.

Molecular Properties

Compound Name2-[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide
PubChem CID6214794
Molecular FormulaC22H21FN4O3S
Molecular Weight440.50 g/mol
Exact Mass440.13
IUPAC Name2-[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide
SMILESCCNC(=O)NC(=O)C(C)SC1=N/C(=C\c2ccccc2)C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C22H21FN4O3S/c1-3-24-21(30)26-19(28)14(2)31-22-25-18(13-15-7-5-4-6-8-15)20(29)27(22)17-11-9-16(23)10-12-17/h4-14H,3H2,1-2H3,(H2,24,26,28,30)/b18-13-
InChIKeyOEWKPVAAJHAVMZ-AQTBWJFISA-N
XLogP3.54
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.54
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

(5Z)-5-benzylidene-2-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(4-fluorophenyl)imidazol-4-one
CID 25484657
2-[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 24527106
methyl 5-[1-[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylethyl]furan-2-carboxylate
CID 55604233
(5Z)-5-benzylidene-3-phenyl-2-propan-2-ylsulfanylimidazol-4-one
CID 11023709
(2S)-N-(ethylcarbamoyl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2638342
2-[4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 4645830
2-[4-[2-[(4Z)-4-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid
CID 21171886
methyl 4-[[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylmethyl]benzoate
CID 6103638
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-[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(2,5-dimethylpyrazol-3-yl)acetamide
CID 42367520
5-[(4-fluorophenyl)methylidene]-2-phenacylsulfanyl-3-phenylimidazol-4-one
CID 3409383

Frequently Asked Questions

What is the IUPAC name of 2-[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide?
The IUPAC name of 2-[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide (CID 6214794) is 2-[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide.
What is the SMILES notation for 2-[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide?
The canonical SMILES for 2-[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide is CCNC(=O)NC(=O)C(C)SC1=N/C(=C\c2ccccc2)C(=O)N1c1ccc(F)cc1.
What is the InChIKey of 2-[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide?
The InChIKey is OEWKPVAAJHAVMZ-AQTBWJFISA-N. The full InChI is InChI=1S/C22H21FN4O3S/c1-3-24-21(30)26-19(28)14(2)31-22-25-18(13-15-7-5-4-6-8-15)20(29)27(22)17-11-9-16(23)10-12-17/h4-14H,3H2,1-2H3,(H2,24,26,28,30)/b18-13-.
What are the key properties of 2-[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide?
2-[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide has a molecular weight of 440.50 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide is sourced from PubChem (CID 6214794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).