2-(4-fluorophenyl)-4-[3-(2-methylimidazol-1-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoic acid

C23H18FN3O2S — CID 54021332

IUPAC2-(4-fluorophenyl)-4-[3-(2-methylimidazol-1-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoic acid
SMILESCc1nccn1CC(=Cc1ccc(C(=O)O)c(-c2ccc(F)cc2)c1)c1nccs1
InChIInChI=1S/C23H18FN3O2S/c1-15-25-8-10-27(15)14-18(22-26-9-11-30-22)12-16-2-7-20(23(28)29)21(13-16)17-3-5-19(24)6-4-17/h2-13H,14H2,1H3,(H,28,29)
InChIKeyKZCVOEXEQJXJAY-UHFFFAOYSA-N
MW419.48 g/mol
LogP5.39
Rot. Bonds6

About 2-(4-fluorophenyl)-4-[3-(2-methylimidazol-1-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoic acid

2-(4-fluorophenyl)-4-[3-(2-methylimidazol-1-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoic acid (PubChem CID 54021332) has the molecular formula C23H18FN3O2S and a molecular weight of 419.48 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-[3-(2-methylimidazol-1-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-[3-(2-methylimidazol-1-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoic acid
PubChem CID54021332
Molecular FormulaC23H18FN3O2S
Molecular Weight419.48 g/mol
Exact Mass419.11
IUPAC Name2-(4-fluorophenyl)-4-[3-(2-methylimidazol-1-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoic acid
SMILESCc1nccn1CC(=Cc1ccc(C(=O)O)c(-c2ccc(F)cc2)c1)c1nccs1
InChIInChI=1S/C23H18FN3O2S/c1-15-25-8-10-27(15)14-18(22-26-9-11-30-22)12-16-2-7-20(23(28)29)21(13-16)17-3-5-19(24)6-4-17/h2-13H,14H2,1H3,(H,28,29)
InChIKeyKZCVOEXEQJXJAY-UHFFFAOYSA-N
XLogP5.39
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.48
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-[3-(2-methylimidazol-1-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoic acid?
The IUPAC name of 2-(4-fluorophenyl)-4-[3-(2-methylimidazol-1-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoic acid (CID 54021332) is 2-(4-fluorophenyl)-4-[3-(2-methylimidazol-1-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoic acid.
What is the SMILES notation for 2-(4-fluorophenyl)-4-[3-(2-methylimidazol-1-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoic acid?
The canonical SMILES for 2-(4-fluorophenyl)-4-[3-(2-methylimidazol-1-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoic acid is Cc1nccn1CC(=Cc1ccc(C(=O)O)c(-c2ccc(F)cc2)c1)c1nccs1.
What is the InChIKey of 2-(4-fluorophenyl)-4-[3-(2-methylimidazol-1-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoic acid?
The InChIKey is KZCVOEXEQJXJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O2S/c1-15-25-8-10-27(15)14-18(22-26-9-11-30-22)12-16-2-7-20(23(28)29)21(13-16)17-3-5-19(24)6-4-17/h2-13H,14H2,1H3,(H,28,29).
What are the key properties of 2-(4-fluorophenyl)-4-[3-(2-methylimidazol-1-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoic acid?
2-(4-fluorophenyl)-4-[3-(2-methylimidazol-1-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoic acid has a molecular weight of 419.48 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-[3-(2-methylimidazol-1-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoic acid is sourced from PubChem (CID 54021332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).