4-[(E)-2-(4-fluorophenyl)ethenyl]-2-pyridin-3-yl-1,3-thiazole-5-carboxylic acid

C17H11FN2O2S — CID 82227095

IUPAC4-[(E)-2-(4-fluorophenyl)ethenyl]-2-pyridin-3-yl-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(-c2cccnc2)nc1/C=C/c1ccc(F)cc1
InChIInChI=1S/C17H11FN2O2S/c18-13-6-3-11(4-7-13)5-8-14-15(17(21)22)23-16(20-14)12-2-1-9-19-10-12/h1-10H,(H,21,22)/b8-5+
InChIKeyIXKUUYHNDGYDIT-VMPITWQZSA-N
MW326.35 g/mol
LogP4.21
Rot. Bonds4

About 4-[(E)-2-(4-fluorophenyl)ethenyl]-2-pyridin-3-yl-1,3-thiazole-5-carboxylic acid

4-[(E)-2-(4-fluorophenyl)ethenyl]-2-pyridin-3-yl-1,3-thiazole-5-carboxylic acid (PubChem CID 82227095) has the molecular formula C17H11FN2O2S and a molecular weight of 326.35 g/mol. Its IUPAC name is 4-[(E)-2-(4-fluorophenyl)ethenyl]-2-pyridin-3-yl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[(E)-2-(4-fluorophenyl)ethenyl]-2-pyridin-3-yl-1,3-thiazole-5-carboxylic acid
PubChem CID82227095
Molecular FormulaC17H11FN2O2S
Molecular Weight326.35 g/mol
Exact Mass326.05
IUPAC Name4-[(E)-2-(4-fluorophenyl)ethenyl]-2-pyridin-3-yl-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(-c2cccnc2)nc1/C=C/c1ccc(F)cc1
InChIInChI=1S/C17H11FN2O2S/c18-13-6-3-11(4-7-13)5-8-14-15(17(21)22)23-16(20-14)12-2-1-9-19-10-12/h1-10H,(H,21,22)/b8-5+
InChIKeyIXKUUYHNDGYDIT-VMPITWQZSA-N
XLogP4.21
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(4-fluorophenyl)ethenyl]-2-pyridin-3-yl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-[(E)-2-(4-fluorophenyl)ethenyl]-2-pyridin-3-yl-1,3-thiazole-5-carboxylic acid (CID 82227095) is 4-[(E)-2-(4-fluorophenyl)ethenyl]-2-pyridin-3-yl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-[(E)-2-(4-fluorophenyl)ethenyl]-2-pyridin-3-yl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-[(E)-2-(4-fluorophenyl)ethenyl]-2-pyridin-3-yl-1,3-thiazole-5-carboxylic acid is O=C(O)c1sc(-c2cccnc2)nc1/C=C/c1ccc(F)cc1.
What is the InChIKey of 4-[(E)-2-(4-fluorophenyl)ethenyl]-2-pyridin-3-yl-1,3-thiazole-5-carboxylic acid?
The InChIKey is IXKUUYHNDGYDIT-VMPITWQZSA-N. The full InChI is InChI=1S/C17H11FN2O2S/c18-13-6-3-11(4-7-13)5-8-14-15(17(21)22)23-16(20-14)12-2-1-9-19-10-12/h1-10H,(H,21,22)/b8-5+.
What are the key properties of 4-[(E)-2-(4-fluorophenyl)ethenyl]-2-pyridin-3-yl-1,3-thiazole-5-carboxylic acid?
4-[(E)-2-(4-fluorophenyl)ethenyl]-2-pyridin-3-yl-1,3-thiazole-5-carboxylic acid has a molecular weight of 326.35 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(4-fluorophenyl)ethenyl]-2-pyridin-3-yl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 82227095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).