2-[1-(3-fluorophenyl)-2-methylpropan-2-yl]-1,3-thiazole-4-carboxylic acid

C14H14FNO2S — CID 82155385

IUPAC2-[1-(3-fluorophenyl)-2-methylpropan-2-yl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(Cc1cccc(F)c1)c1nc(C(=O)O)cs1
InChIInChI=1S/C14H14FNO2S/c1-14(2,7-9-4-3-5-10(15)6-9)13-16-11(8-19-13)12(17)18/h3-6,8H,7H2,1-2H3,(H,17,18)
InChIKeyLFKLJDGHEMBCBV-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.50
Rot. Bonds4

About 2-[1-(3-fluorophenyl)-2-methylpropan-2-yl]-1,3-thiazole-4-carboxylic acid

2-[1-(3-fluorophenyl)-2-methylpropan-2-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 82155385) has the molecular formula C14H14FNO2S and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[1-(3-fluorophenyl)-2-methylpropan-2-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-(3-fluorophenyl)-2-methylpropan-2-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID82155385
Molecular FormulaC14H14FNO2S
Molecular Weight279.34 g/mol
Exact Mass279.07
IUPAC Name2-[1-(3-fluorophenyl)-2-methylpropan-2-yl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(Cc1cccc(F)c1)c1nc(C(=O)O)cs1
InChIInChI=1S/C14H14FNO2S/c1-14(2,7-9-4-3-5-10(15)6-9)13-16-11(8-19-13)12(17)18/h3-6,8H,7H2,1-2H3,(H,17,18)
InChIKeyLFKLJDGHEMBCBV-UHFFFAOYSA-N
XLogP3.50
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(3-chlorophenyl)-2-methylpropan-2-yl]-1,3-thiazole-4-carboxylic acid
CID 82155371
2-[1-(4-carboxyphenyl)-2-methylpropan-2-yl]-1,3-thiazole-4-carboxylic acid
CID 82155372
2-[1-(3,4-dimethoxyphenyl)-2-methylpropan-2-yl]-1,3-thiazole-4-carboxylic acid
CID 94760837
2-[2-[1-(3-fluorophenyl)-2-methylpropan-2-yl]-1,3-thiazol-4-yl]ethanamine
CID 82155466
3-[2-[4-(carboxymethyl)-1,3-thiazol-2-yl]-2-methylpropyl]benzoic acid
CID 94761334
2-[[(3-fluorophenyl)methylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381509
2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(3-fluorophenyl)-N-methylpropan-2-amine
CID 114832560
2-[[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119245359
azane;1-(2,2-dimethylpropyl)-3-fluorobenzene
CID 174720332
2-(5-hydroxy-2-methylpentan-2-yl)-1,3-thiazole-4-carboxylic acid
CID 82155383
2-tert-butyl-4-[(3-fluorophenyl)methyl]-1,3-thiazole-5-carboxylic acid
CID 69474569
1-(3-fluorophenyl)-2-methyl-3-phenylpropan-2-amine
CID 115608470

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-fluorophenyl)-2-methylpropan-2-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[1-(3-fluorophenyl)-2-methylpropan-2-yl]-1,3-thiazole-4-carboxylic acid (CID 82155385) is 2-[1-(3-fluorophenyl)-2-methylpropan-2-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-(3-fluorophenyl)-2-methylpropan-2-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[1-(3-fluorophenyl)-2-methylpropan-2-yl]-1,3-thiazole-4-carboxylic acid is CC(C)(Cc1cccc(F)c1)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[1-(3-fluorophenyl)-2-methylpropan-2-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is LFKLJDGHEMBCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO2S/c1-14(2,7-9-4-3-5-10(15)6-9)13-16-11(8-19-13)12(17)18/h3-6,8H,7H2,1-2H3,(H,17,18).
What are the key properties of 2-[1-(3-fluorophenyl)-2-methylpropan-2-yl]-1,3-thiazole-4-carboxylic acid?
2-[1-(3-fluorophenyl)-2-methylpropan-2-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 279.34 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-fluorophenyl)-2-methylpropan-2-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 82155385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).