4-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid

C12H16F3NO3S — CID 103146578

IUPAC4-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid
SMILESCC(C)Cc1nc(CCOCC(F)(F)F)sc1C(=O)O
InChIInChI=1S/C12H16F3NO3S/c1-7(2)5-8-10(11(17)18)20-9(16-8)3-4-19-6-12(13,14)15/h7H,3-6H2,1-2H3,(H,17,18)
InChIKeyVGEOQDDHRPMYFP-UHFFFAOYSA-N
MW311.33 g/mol
LogP3.16
Rot. Bonds7

About 4-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid

4-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 103146578) has the molecular formula C12H16F3NO3S and a molecular weight of 311.33 g/mol. Its IUPAC name is 4-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid
PubChem CID103146578
Molecular FormulaC12H16F3NO3S
Molecular Weight311.33 g/mol
Exact Mass311.08
IUPAC Name4-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid
SMILESCC(C)Cc1nc(CCOCC(F)(F)F)sc1C(=O)O
InChIInChI=1S/C12H16F3NO3S/c1-7(2)5-8-10(11(17)18)20-9(16-8)3-4-19-6-12(13,14)15/h7H,3-6H2,1-2H3,(H,17,18)
InChIKeyVGEOQDDHRPMYFP-UHFFFAOYSA-N
XLogP3.16
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[1-(Ethoxycarbonyl)piperidin-4-yl]-2-methyl-1,3-thiazole-5-carboxylic acid
CID 3239539
2-Methyl-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 70368097
2-Methyl-4-propyl-5-thiazolecarboxylic acid
CID 14653141
Ethyl 2-methyl-4-propyl-1,3-thiazole-5-carboxylate
CID 56737794
4-Butyl-2-fluoro-1,3-thiazole-5-carboxylic acid
CID 19885482
2-Fluoro-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 19885487
2-Fluoro-4-propyl-1,3-thiazole-5-carboxylic acid
CID 19885576
4-[[6-Fluoro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-2-methyl-1,3-thiazole-5-carboxylic acid
CID 70919711
4-[[3,5-Bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-2-methyl-1,3-thiazole-5-carboxylic acid
CID 89101256
Ethyl 4-[2-(methoxymethyl)cyclopropyl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 126482815
Ethyl 4-(2-methoxycyclopropyl)-2-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 151050690
Ethyl 2-(2,2-difluorocyclopropyl)-4-(1-hydroxy-2-methylpropyl)-1,3-thiazole-5-carboxylate
CID 163219331

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid (CID 103146578) is 4-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid is CC(C)Cc1nc(CCOCC(F)(F)F)sc1C(=O)O.
What is the InChIKey of 4-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is VGEOQDDHRPMYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO3S/c1-7(2)5-8-10(11(17)18)20-9(16-8)3-4-19-6-12(13,14)15/h7H,3-6H2,1-2H3,(H,17,18).
What are the key properties of 4-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid?
4-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 311.33 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 103146578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).