5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid

C9H4F3NO2S2 — CID 112639652

IUPAC5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid
SMILESO=C(O)c1csc(-c2csc(C(F)(F)F)n2)c1
InChIInChI=1S/C9H4F3NO2S2/c10-9(11,12)8-13-5(3-17-8)6-1-4(2-16-6)7(14)15/h1-3H,(H,14,15)
InChIKeyUMGVAKBZDACGHE-UHFFFAOYSA-N
MW279.26 g/mol
LogP3.59
Rot. Bonds2

About 5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid

5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid (PubChem CID 112639652) has the molecular formula C9H4F3NO2S2 and a molecular weight of 279.26 g/mol. Its IUPAC name is 5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid
PubChem CID112639652
Molecular FormulaC9H4F3NO2S2
Molecular Weight279.26 g/mol
Exact Mass278.96
IUPAC Name5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid
SMILESO=C(O)c1csc(-c2csc(C(F)(F)F)n2)c1
InChIInChI=1S/C9H4F3NO2S2/c10-9(11,12)8-13-5(3-17-8)6-1-4(2-16-6)7(14)15/h1-3H,(H,14,15)
InChIKeyUMGVAKBZDACGHE-UHFFFAOYSA-N
XLogP3.59
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid?
The IUPAC name of 5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid (CID 112639652) is 5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid.
What is the SMILES notation for 5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid?
The canonical SMILES for 5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid is O=C(O)c1csc(-c2csc(C(F)(F)F)n2)c1.
What is the InChIKey of 5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid?
The InChIKey is UMGVAKBZDACGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F3NO2S2/c10-9(11,12)8-13-5(3-17-8)6-1-4(2-16-6)7(14)15/h1-3H,(H,14,15).
What are the key properties of 5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid?
5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid has a molecular weight of 279.26 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid is sourced from PubChem (CID 112639652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).