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

C14H10FN3O2S — CID 89304153

IUPAC4-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(-c2csc(Nc3ccc(F)cc3)n2)c[nH]1
InChIInChI=1S/C14H10FN3O2S/c15-9-1-3-10(4-2-9)17-14-18-12(7-21-14)8-5-11(13(19)20)16-6-8/h1-7,16H,(H,17,18)(H,19,20)
InChIKeyYVCPQJDGIMGTNL-UHFFFAOYSA-N
MW303.32 g/mol
LogP3.72
Rot. Bonds4

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

4-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid (PubChem CID 89304153) has the molecular formula C14H10FN3O2S and a molecular weight of 303.32 g/mol. Its IUPAC name is 4-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid
PubChem CID89304153
Molecular FormulaC14H10FN3O2S
Molecular Weight303.32 g/mol
Exact Mass303.05
IUPAC Name4-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(-c2csc(Nc3ccc(F)cc3)n2)c[nH]1
InChIInChI=1S/C14H10FN3O2S/c15-9-1-3-10(4-2-9)17-14-18-12(7-21-14)8-5-11(13(19)20)16-6-8/h1-7,16H,(H,17,18)(H,19,20)
InChIKeyYVCPQJDGIMGTNL-UHFFFAOYSA-N
XLogP3.72
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid (CID 89304153) is 4-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid is O=C(O)c1cc(-c2csc(Nc3ccc(F)cc3)n2)c[nH]1.
What is the InChIKey of 4-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is YVCPQJDGIMGTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN3O2S/c15-9-1-3-10(4-2-9)17-14-18-12(7-21-14)8-5-11(13(19)20)16-6-8/h1-7,16H,(H,17,18)(H,19,20).
What are the key properties of 4-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid?
4-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 303.32 g/mol, XLogP of 3.72, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 89304153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).