4-[(Z)-[1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzoic acid

C17H11FN2O3S — CID 2437633

IUPAC4-[(Z)-[1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C2\NC(=S)N(c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C17H11FN2O3S/c18-12-5-7-13(8-6-12)20-15(21)14(19-17(20)24)9-10-1-3-11(4-2-10)16(22)23/h1-9H,(H,19,24)(H,22,23)/b14-9-
InChIKeyJXKGAPJLRGRWDS-ZROIWOOFSA-N
MW342.35 g/mol
LogP2.79
Rot. Bonds3

About 4-[(Z)-[1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzoic acid

4-[(Z)-[1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzoic acid (PubChem CID 2437633) has the molecular formula C17H11FN2O3S and a molecular weight of 342.35 g/mol. Its IUPAC name is 4-[(Z)-[1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-[1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzoic acid
PubChem CID2437633
Molecular FormulaC17H11FN2O3S
Molecular Weight342.35 g/mol
Exact Mass342.05
IUPAC Name4-[(Z)-[1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C2\NC(=S)N(c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C17H11FN2O3S/c18-12-5-7-13(8-6-12)20-15(21)14(19-17(20)24)9-10-1-3-11(4-2-10)16(22)23/h1-9H,(H,19,24)(H,22,23)/b14-9-
InChIKeyJXKGAPJLRGRWDS-ZROIWOOFSA-N
XLogP2.79
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-{[3-(2-Anilino-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl}benzoic acid
CID 1810599
4-(4-Fluorophenylcarbamoyl)benzoic acid
CID 12092493
3-({[(3-Phenylpropanoyl)amino]carbonothioyl}amino)benzoic acid
CID 1302077
4-({[(4-Fluorophenyl)carbonyl]carbamothioyl}amino)benzoic acid
CID 803123
4-{[(Anilinocarbonothioyl)amino]methyl}benzoic acid
CID 878951
4-[4-[[(2R)-1-[(3-fluoro-4-propan-2-ylphenyl)carbamoyl]pyrrolidine-2-carbonyl]amino]phenyl]benzoic acid
CID 172365443
3-({[(4-Methylphenyl)carbonyl]carbamothioyl}amino)benzoic acid
CID 802618
2-[3-[4-Isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoic acid
CID 59296521
4-((2-Fluorophenyl)carbamoyl)benzoic acid
CID 43386513
2-[(4-Fluorobenzoyl)carbamothioylamino]benzoic acid
CID 802046
3-({[(4-Fluorophenyl)carbonyl]carbamothioyl}amino)-4-methylbenzoic acid
CID 802067
4-Methyl-3-{[(phenylacetyl)carbamothioyl]amino}benzoic acid
CID 802189

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzoic acid?
The IUPAC name of 4-[(Z)-[1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzoic acid (CID 2437633) is 4-[(Z)-[1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-[1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzoic acid?
The canonical SMILES for 4-[(Z)-[1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzoic acid is O=C(O)c1ccc(/C=C2\NC(=S)N(c3ccc(F)cc3)C2=O)cc1.
What is the InChIKey of 4-[(Z)-[1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzoic acid?
The InChIKey is JXKGAPJLRGRWDS-ZROIWOOFSA-N. The full InChI is InChI=1S/C17H11FN2O3S/c18-12-5-7-13(8-6-12)20-15(21)14(19-17(20)24)9-10-1-3-11(4-2-10)16(22)23/h1-9H,(H,19,24)(H,22,23)/b14-9-.
What are the key properties of 4-[(Z)-[1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzoic acid?
4-[(Z)-[1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzoic acid has a molecular weight of 342.35 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzoic acid is sourced from PubChem (CID 2437633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).