4-[2-(2,4,6-trifluoroanilino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid

C14H8F3N3O2S — CID 89304156

IUPAC4-[2-(2,4,6-trifluoroanilino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(-c2csc(Nc3c(F)cc(F)cc3F)n2)c[nH]1
InChIInChI=1S/C14H8F3N3O2S/c15-7-2-8(16)12(9(17)3-7)20-14-19-11(5-23-14)6-1-10(13(21)22)18-4-6/h1-5,18H,(H,19,20)(H,21,22)
InChIKeySCGUHKRYUTYLBW-UHFFFAOYSA-N
MW339.30 g/mol
LogP4.00
Rot. Bonds4

About 4-[2-(2,4,6-trifluoroanilino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid

4-[2-(2,4,6-trifluoroanilino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid (PubChem CID 89304156) has the molecular formula C14H8F3N3O2S and a molecular weight of 339.30 g/mol. Its IUPAC name is 4-[2-(2,4,6-trifluoroanilino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-(2,4,6-trifluoroanilino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid
PubChem CID89304156
Molecular FormulaC14H8F3N3O2S
Molecular Weight339.30 g/mol
Exact Mass339.03
IUPAC Name4-[2-(2,4,6-trifluoroanilino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(-c2csc(Nc3c(F)cc(F)cc3F)n2)c[nH]1
InChIInChI=1S/C14H8F3N3O2S/c15-7-2-8(16)12(9(17)3-7)20-14-19-11(5-23-14)6-1-10(13(21)22)18-4-6/h1-5,18H,(H,19,20)(H,21,22)
InChIKeySCGUHKRYUTYLBW-UHFFFAOYSA-N
XLogP4.00
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4,6-trifluoroanilino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-[2-(2,4,6-trifluoroanilino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid (CID 89304156) is 4-[2-(2,4,6-trifluoroanilino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[2-(2,4,6-trifluoroanilino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[2-(2,4,6-trifluoroanilino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid is O=C(O)c1cc(-c2csc(Nc3c(F)cc(F)cc3F)n2)c[nH]1.
What is the InChIKey of 4-[2-(2,4,6-trifluoroanilino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is SCGUHKRYUTYLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3N3O2S/c15-7-2-8(16)12(9(17)3-7)20-14-19-11(5-23-14)6-1-10(13(21)22)18-4-6/h1-5,18H,(H,19,20)(H,21,22).
What are the key properties of 4-[2-(2,4,6-trifluoroanilino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid?
4-[2-(2,4,6-trifluoroanilino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 339.30 g/mol, XLogP of 4.00, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4,6-trifluoroanilino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 89304156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).