4-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid

C14H9FN2O2S — CID 16780421

IUPAC4-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(-c2csc(-c3cccc(F)c3)n2)c[nH]1
InChIInChI=1S/C14H9FN2O2S/c15-10-3-1-2-8(4-10)13-17-12(7-20-13)9-5-11(14(18)19)16-6-9/h1-7,16H,(H,18,19)
InChIKeySOCGPYQDPAGSKO-UHFFFAOYSA-N
MW288.30 g/mol
LogP3.64
Rot. Bonds3

About 4-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid

4-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid (PubChem CID 16780421) has the molecular formula C14H9FN2O2S and a molecular weight of 288.30 g/mol. Its IUPAC name is 4-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid
PubChem CID16780421
Molecular FormulaC14H9FN2O2S
Molecular Weight288.30 g/mol
Exact Mass288.04
IUPAC Name4-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(-c2csc(-c3cccc(F)c3)n2)c[nH]1
InChIInChI=1S/C14H9FN2O2S/c15-10-3-1-2-8(4-10)13-17-12(7-20-13)9-5-11(14(18)19)16-6-9/h1-7,16H,(H,18,19)
InChIKeySOCGPYQDPAGSKO-UHFFFAOYSA-N
XLogP3.64
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid (CID 16780421) is 4-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid is O=C(O)c1cc(-c2csc(-c3cccc(F)c3)n2)c[nH]1.
What is the InChIKey of 4-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is SOCGPYQDPAGSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9FN2O2S/c15-10-3-1-2-8(4-10)13-17-12(7-20-13)9-5-11(14(18)19)16-6-9/h1-7,16H,(H,18,19).
What are the key properties of 4-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid?
4-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 288.30 g/mol, XLogP of 3.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 16780421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).