4-(2-methylpropyl)-2-(2,4,6-trifluorophenyl)-1,3-thiazole-5-carboxylic acid

C14H12F3NO2S — CID 107920330

IUPAC4-(2-methylpropyl)-2-(2,4,6-trifluorophenyl)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)Cc1nc(-c2c(F)cc(F)cc2F)sc1C(=O)O
InChIInChI=1S/C14H12F3NO2S/c1-6(2)3-10-12(14(19)20)21-13(18-10)11-8(16)4-7(15)5-9(11)17/h4-6H,3H2,1-2H3,(H,19,20)
InChIKeyQXOXTXDFJDHKOF-UHFFFAOYSA-N
MW315.32 g/mol
LogP4.12
Rot. Bonds4

About 4-(2-methylpropyl)-2-(2,4,6-trifluorophenyl)-1,3-thiazole-5-carboxylic acid

4-(2-methylpropyl)-2-(2,4,6-trifluorophenyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 107920330) has the molecular formula C14H12F3NO2S and a molecular weight of 315.32 g/mol. Its IUPAC name is 4-(2-methylpropyl)-2-(2,4,6-trifluorophenyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(2-methylpropyl)-2-(2,4,6-trifluorophenyl)-1,3-thiazole-5-carboxylic acid
PubChem CID107920330
Molecular FormulaC14H12F3NO2S
Molecular Weight315.32 g/mol
Exact Mass315.05
IUPAC Name4-(2-methylpropyl)-2-(2,4,6-trifluorophenyl)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)Cc1nc(-c2c(F)cc(F)cc2F)sc1C(=O)O
InChIInChI=1S/C14H12F3NO2S/c1-6(2)3-10-12(14(19)20)21-13(18-10)11-8(16)4-7(15)5-9(11)17/h4-6H,3H2,1-2H3,(H,19,20)
InChIKeyQXOXTXDFJDHKOF-UHFFFAOYSA-N
XLogP4.12
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(2-methylpropyl)-2-(2,4,6-trifluorophenyl)-1,3-thiazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(methoxymethyl)-2-(2,4,6-trifluorophenyl)-1,3-thiazole-5-carboxylic acid
CID 107920327
2-(2,5-difluorophenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114360286
2-(4-fluoro-2-methylphenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114360469
2-[(2,4-difluorophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114360466
[4-(2-methylpropyl)-2-(2,4,6-trifluorophenyl)-1,3-thiazol-5-yl]methanamine
CID 107920989
2-(2-bromo-3,4-difluorophenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 107537468
2-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114360505
4-(2-methylpropyl)-2-(1,3,5-trimethylpyrazol-4-yl)-1,3-thiazole-5-carboxylic acid
CID 114360493
4-(2-methylpropyl)-2-(1,3-thiazol-4-yl)-1,3-thiazole-5-carboxylic acid
CID 114360339
2-[4-(aminomethyl)phenyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114358886
2-(1-ethylpyrazol-4-yl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 103570071
4-cyclopropyl-2-(2,4,6-trifluorophenyl)-1,3-thiazole-5-carboxylic acid
CID 107920329

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)-2-(2,4,6-trifluorophenyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-(2-methylpropyl)-2-(2,4,6-trifluorophenyl)-1,3-thiazole-5-carboxylic acid (CID 107920330) is 4-(2-methylpropyl)-2-(2,4,6-trifluorophenyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-(2-methylpropyl)-2-(2,4,6-trifluorophenyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-(2-methylpropyl)-2-(2,4,6-trifluorophenyl)-1,3-thiazole-5-carboxylic acid is CC(C)Cc1nc(-c2c(F)cc(F)cc2F)sc1C(=O)O.
What is the InChIKey of 4-(2-methylpropyl)-2-(2,4,6-trifluorophenyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is QXOXTXDFJDHKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO2S/c1-6(2)3-10-12(14(19)20)21-13(18-10)11-8(16)4-7(15)5-9(11)17/h4-6H,3H2,1-2H3,(H,19,20).
What are the key properties of 4-(2-methylpropyl)-2-(2,4,6-trifluorophenyl)-1,3-thiazole-5-carboxylic acid?
4-(2-methylpropyl)-2-(2,4,6-trifluorophenyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 315.32 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-2-(2,4,6-trifluorophenyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 107920330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).