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

C11H8F3NO2S2 — CID 79954584

IUPAC5-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid
SMILESO=C(O)c1csc(-c2csc(CCC(F)(F)F)n2)c1
InChIInChI=1S/C11H8F3NO2S2/c12-11(13,14)2-1-9-15-7(5-19-9)8-3-6(4-18-8)10(16)17/h3-5H,1-2H2,(H,16,17)
InChIKeyIBUXUTDXGLDTKM-UHFFFAOYSA-N
MW307.32 g/mol
LogP4.06
Rot. Bonds4

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

5-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid (PubChem CID 79954584) has the molecular formula C11H8F3NO2S2 and a molecular weight of 307.32 g/mol. Its IUPAC name is 5-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid
PubChem CID79954584
Molecular FormulaC11H8F3NO2S2
Molecular Weight307.32 g/mol
Exact Mass306.99
IUPAC Name5-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid
SMILESO=C(O)c1csc(-c2csc(CCC(F)(F)F)n2)c1
InChIInChI=1S/C11H8F3NO2S2/c12-11(13,14)2-1-9-15-7(5-19-9)8-3-6(4-18-8)10(16)17/h3-5H,1-2H2,(H,16,17)
InChIKeyIBUXUTDXGLDTKM-UHFFFAOYSA-N
XLogP4.06
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-Methyl-1,3-thiazol-4-yl)thiophene-2-carboxylic acid
CID 614467
4-[4-(4-Methylphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylic acid
CID 18537460
Benzoic acid, 3-(4-methyl-2-thiazolyl)-
CID 215202
3-[2-(2-Fluorophenyl)-1,3-thiazol-4-yl]benzoic acid
CID 63152252
3-[2-(4-Fluorophenyl)-1,3-thiazol-4-yl]benzoic acid
CID 63152299
3-[2-(3-Fluorophenyl)-1,3-thiazol-4-yl]benzoic acid
CID 63152301
3-(2-Methyl-1,3-thiazol-4-yl)benzoic acid
CID 2776495
5-(2-Methyl-1,3-thiazol-4-yl)thiophene-3-carboxylic acid
CID 45792023
4-[[(2-Ethyl-1,3-thiazol-4-yl)methyl-methylamino]methyl]-5-methylthiophene-2-carboxylic acid
CID 137972327
5-methyl-4-[[(3S)-3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid
CID 164634219
Methyl 4-[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylate
CID 18536822
3-[4-[3-(Trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzoic acid
CID 18613827

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid?
The IUPAC name of 5-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid (CID 79954584) is 5-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid.
What is the SMILES notation for 5-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid?
The canonical SMILES for 5-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid is O=C(O)c1csc(-c2csc(CCC(F)(F)F)n2)c1.
What is the InChIKey of 5-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid?
The InChIKey is IBUXUTDXGLDTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO2S2/c12-11(13,14)2-1-9-15-7(5-19-9)8-3-6(4-18-8)10(16)17/h3-5H,1-2H2,(H,16,17).
What are the key properties of 5-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid?
5-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid has a molecular weight of 307.32 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,3,3-trifluoropropyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid is sourced from PubChem (CID 79954584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).