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

C22H16FN3O2S — CID 18474659

IUPAC2-(4-fluorophenyl)-4-[(E)-3-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C(\Cn2ccnc2)c2nccs2)cc1-c1ccc(F)cc1
InChIInChI=1S/C22H16FN3O2S/c23-18-4-2-16(3-5-18)20-12-15(1-6-19(20)22(27)28)11-17(21-25-8-10-29-21)13-26-9-7-24-14-26/h1-12,14H,13H2,(H,27,28)/b17-11+
InChIKeyACGAPGKTSHOWMG-GZTJUZNOSA-N
MW405.45 g/mol
LogP5.08
Rot. Bonds6

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

2-(4-fluorophenyl)-4-[(E)-3-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoic acid (PubChem CID 18474659) has the molecular formula C22H16FN3O2S and a molecular weight of 405.45 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-[(E)-3-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-[(E)-3-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoic acid
PubChem CID18474659
Molecular FormulaC22H16FN3O2S
Molecular Weight405.45 g/mol
Exact Mass405.09
IUPAC Name2-(4-fluorophenyl)-4-[(E)-3-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C(\Cn2ccnc2)c2nccs2)cc1-c1ccc(F)cc1
InChIInChI=1S/C22H16FN3O2S/c23-18-4-2-16(3-5-18)20-12-15(1-6-19(20)22(27)28)11-17(21-25-8-10-29-21)13-26-9-7-24-14-26/h1-12,14H,13H2,(H,27,28)/b17-11+
InChIKeyACGAPGKTSHOWMG-GZTJUZNOSA-N
XLogP5.08
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.45
LogP ≤ 55.08
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-[(E)-3-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoic acid?
The IUPAC name of 2-(4-fluorophenyl)-4-[(E)-3-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoic acid (CID 18474659) is 2-(4-fluorophenyl)-4-[(E)-3-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoic acid.
What is the SMILES notation for 2-(4-fluorophenyl)-4-[(E)-3-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoic acid?
The canonical SMILES for 2-(4-fluorophenyl)-4-[(E)-3-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoic acid is O=C(O)c1ccc(/C=C(\Cn2ccnc2)c2nccs2)cc1-c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-4-[(E)-3-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoic acid?
The InChIKey is ACGAPGKTSHOWMG-GZTJUZNOSA-N. The full InChI is InChI=1S/C22H16FN3O2S/c23-18-4-2-16(3-5-18)20-12-15(1-6-19(20)22(27)28)11-17(21-25-8-10-29-21)13-26-9-7-24-14-26/h1-12,14H,13H2,(H,27,28)/b17-11+.
What are the key properties of 2-(4-fluorophenyl)-4-[(E)-3-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoic acid?
2-(4-fluorophenyl)-4-[(E)-3-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoic acid has a molecular weight of 405.45 g/mol, XLogP of 5.08, 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-[(E)-3-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoic acid is sourced from PubChem (CID 18474659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).