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

C22H16FN3O2S — CID 70302828

IUPAC2-(4-fluorophenyl)-4-[3-(1H-imidazol-2-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoic acid
SMILESO=C(O)c1ccc(C=C(Cc2ncc[nH]2)c2nccs2)cc1-c1ccc(F)cc1
InChIInChI=1S/C22H16FN3O2S/c23-17-4-2-15(3-5-17)19-12-14(1-6-18(19)22(27)28)11-16(21-26-9-10-29-21)13-20-24-7-8-25-20/h1-12H,13H2,(H,24,25)(H,27,28)
InChIKeyLNLLCUGFFNORTJ-UHFFFAOYSA-N
MW405.45 g/mol
LogP5.15
Rot. Bonds6

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

2-(4-fluorophenyl)-4-[3-(1H-imidazol-2-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoic acid (PubChem CID 70302828) has the molecular formula C22H16FN3O2S and a molecular weight of 405.45 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-[3-(1H-imidazol-2-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-[3-(1H-imidazol-2-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoic acid
PubChem CID70302828
Molecular FormulaC22H16FN3O2S
Molecular Weight405.45 g/mol
Exact Mass405.09
IUPAC Name2-(4-fluorophenyl)-4-[3-(1H-imidazol-2-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoic acid
SMILESO=C(O)c1ccc(C=C(Cc2ncc[nH]2)c2nccs2)cc1-c1ccc(F)cc1
InChIInChI=1S/C22H16FN3O2S/c23-17-4-2-15(3-5-17)19-12-14(1-6-18(19)22(27)28)11-16(21-26-9-10-29-21)13-20-24-7-8-25-20/h1-12H,13H2,(H,24,25)(H,27,28)
InChIKeyLNLLCUGFFNORTJ-UHFFFAOYSA-N
XLogP5.15
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.45
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-[3-(1H-imidazol-2-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoic acid?
The IUPAC name of 2-(4-fluorophenyl)-4-[3-(1H-imidazol-2-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoic acid (CID 70302828) is 2-(4-fluorophenyl)-4-[3-(1H-imidazol-2-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoic acid.
What is the SMILES notation for 2-(4-fluorophenyl)-4-[3-(1H-imidazol-2-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoic acid?
The canonical SMILES for 2-(4-fluorophenyl)-4-[3-(1H-imidazol-2-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoic acid is O=C(O)c1ccc(C=C(Cc2ncc[nH]2)c2nccs2)cc1-c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-4-[3-(1H-imidazol-2-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoic acid?
The InChIKey is LNLLCUGFFNORTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O2S/c23-17-4-2-15(3-5-17)19-12-14(1-6-18(19)22(27)28)11-16(21-26-9-10-29-21)13-20-24-7-8-25-20/h1-12H,13H2,(H,24,25)(H,27,28).
What are the key properties of 2-(4-fluorophenyl)-4-[3-(1H-imidazol-2-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoic acid?
2-(4-fluorophenyl)-4-[3-(1H-imidazol-2-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoic acid has a molecular weight of 405.45 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-[3-(1H-imidazol-2-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoic acid is sourced from PubChem (CID 70302828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).