4-propyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylic acid

C9H10F3NO2S — CID 114359672

IUPAC4-propyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylic acid
SMILESCCCc1nc(CC(F)(F)F)sc1C(=O)O
InChIInChI=1S/C9H10F3NO2S/c1-2-3-5-7(8(14)15)16-6(13-5)4-9(10,11)12/h2-4H2,1H3,(H,14,15)
InChIKeyIBGQVKOKNKABHA-UHFFFAOYSA-N
MW253.24 g/mol
LogP2.90
Rot. Bonds4

About 4-propyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylic acid

4-propyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 114359672) has the molecular formula C9H10F3NO2S and a molecular weight of 253.24 g/mol. Its IUPAC name is 4-propyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-propyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID114359672
Molecular FormulaC9H10F3NO2S
Molecular Weight253.24 g/mol
Exact Mass253.04
IUPAC Name4-propyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylic acid
SMILESCCCc1nc(CC(F)(F)F)sc1C(=O)O
InChIInChI=1S/C9H10F3NO2S/c1-2-3-5-7(8(14)15)16-6(13-5)4-9(10,11)12/h2-4H2,1H3,(H,14,15)
InChIKeyIBGQVKOKNKABHA-UHFFFAOYSA-N
XLogP2.90
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.24
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-tert-butyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylic acid
CID 114359474
2-bromo-4-propyl-1,3-thiazole-5-carboxylic acid
CID 13015610
2-amino-4-propyl-1,3-thiazole-5-carboxylic acid
CID 82225421
2-[(4-ethylpiperazin-1-yl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid
CID 82227270
4-propyl-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-5-carboxylic acid
CID 82226400
2,4-dihexyl-1,3-thiazole-5-carboxylic acid
CID 19885477
2-propyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid;hydrochloride
CID 175335366
2-[(4-methylphenyl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid
CID 82154835
4-butyl-2-(chloromethyl)-1,3-thiazole-5-carboxylic acid
CID 19885510
2-[(3-carboxyphenyl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid
CID 82154844
2-[2-(4-fluorophenoxy)ethyl]-4-propyl-1,3-thiazole-5-carboxylic acid
CID 94760645
2-methoxy-4-propyl-1,3-thiazole-5-carboxylic acid
CID 19885485

Frequently Asked Questions

What is the IUPAC name of 4-propyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-propyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylic acid (CID 114359672) is 4-propyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-propyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-propyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylic acid is CCCc1nc(CC(F)(F)F)sc1C(=O)O.
What is the InChIKey of 4-propyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is IBGQVKOKNKABHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO2S/c1-2-3-5-7(8(14)15)16-6(13-5)4-9(10,11)12/h2-4H2,1H3,(H,14,15).
What are the key properties of 4-propyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylic acid?
4-propyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 253.24 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 114359672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).