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

C21H16N4O2S — CID 22088508

IUPAC4-[(E)-3-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]-2-pyridin-3-ylbenzoic acid
SMILESO=C(O)c1ccc(/C=C(\Cn2ccnc2)c2nccs2)cc1-c1cccnc1
InChIInChI=1S/C21H16N4O2S/c26-21(27)18-4-3-15(11-19(18)16-2-1-5-22-12-16)10-17(20-24-7-9-28-20)13-25-8-6-23-14-25/h1-12,14H,13H2,(H,26,27)/b17-10+
InChIKeyLICFDGFHAQNUTL-LICLKQGHSA-N
MW388.45 g/mol
LogP4.34
Rot. Bonds6

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

4-[(E)-3-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]-2-pyridin-3-ylbenzoic acid (PubChem CID 22088508) has the molecular formula C21H16N4O2S and a molecular weight of 388.45 g/mol. Its IUPAC name is 4-[(E)-3-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]-2-pyridin-3-ylbenzoic acid.

Molecular Properties

Compound Name4-[(E)-3-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]-2-pyridin-3-ylbenzoic acid
PubChem CID22088508
Molecular FormulaC21H16N4O2S
Molecular Weight388.45 g/mol
Exact Mass388.10
IUPAC Name4-[(E)-3-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]-2-pyridin-3-ylbenzoic acid
SMILESO=C(O)c1ccc(/C=C(\Cn2ccnc2)c2nccs2)cc1-c1cccnc1
InChIInChI=1S/C21H16N4O2S/c26-21(27)18-4-3-15(11-19(18)16-2-1-5-22-12-16)10-17(20-24-7-9-28-20)13-25-8-6-23-14-25/h1-12,14H,13H2,(H,26,27)/b17-10+
InChIKeyLICFDGFHAQNUTL-LICLKQGHSA-N
XLogP4.34
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]-2-pyridin-3-ylbenzoic acid?
The IUPAC name of 4-[(E)-3-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]-2-pyridin-3-ylbenzoic acid (CID 22088508) is 4-[(E)-3-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]-2-pyridin-3-ylbenzoic acid.
What is the SMILES notation for 4-[(E)-3-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]-2-pyridin-3-ylbenzoic acid?
The canonical SMILES for 4-[(E)-3-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]-2-pyridin-3-ylbenzoic acid is O=C(O)c1ccc(/C=C(\Cn2ccnc2)c2nccs2)cc1-c1cccnc1.
What is the InChIKey of 4-[(E)-3-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]-2-pyridin-3-ylbenzoic acid?
The InChIKey is LICFDGFHAQNUTL-LICLKQGHSA-N. The full InChI is InChI=1S/C21H16N4O2S/c26-21(27)18-4-3-15(11-19(18)16-2-1-5-22-12-16)10-17(20-24-7-9-28-20)13-25-8-6-23-14-25/h1-12,14H,13H2,(H,26,27)/b17-10+.
What are the key properties of 4-[(E)-3-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]-2-pyridin-3-ylbenzoic acid?
4-[(E)-3-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]-2-pyridin-3-ylbenzoic acid has a molecular weight of 388.45 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]-2-pyridin-3-ylbenzoic acid is sourced from PubChem (CID 22088508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).