2-tert-butyl-4-[(3-fluorophenyl)methyl]-1,3-thiazole-5-carboxylic acid

C15H16FNO2S — CID 69474569

IUPAC2-tert-butyl-4-[(3-fluorophenyl)methyl]-1,3-thiazole-5-carboxylic acid
SMILESCC(C)(C)c1nc(Cc2cccc(F)c2)c(C(=O)O)s1
InChIInChI=1S/C15H16FNO2S/c1-15(2,3)14-17-11(12(20-14)13(18)19)8-9-5-4-6-10(16)7-9/h4-7H,8H2,1-3H3,(H,18,19)
InChIKeyJUWSBHPKIKXILP-UHFFFAOYSA-N
MW293.36 g/mol
LogP3.87
Rot. Bonds3

About 2-tert-butyl-4-[(3-fluorophenyl)methyl]-1,3-thiazole-5-carboxylic acid

2-tert-butyl-4-[(3-fluorophenyl)methyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 69474569) has the molecular formula C15H16FNO2S and a molecular weight of 293.36 g/mol. Its IUPAC name is 2-tert-butyl-4-[(3-fluorophenyl)methyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[(3-fluorophenyl)methyl]-1,3-thiazole-5-carboxylic acid
PubChem CID69474569
Molecular FormulaC15H16FNO2S
Molecular Weight293.36 g/mol
Exact Mass293.09
IUPAC Name2-tert-butyl-4-[(3-fluorophenyl)methyl]-1,3-thiazole-5-carboxylic acid
SMILESCC(C)(C)c1nc(Cc2cccc(F)c2)c(C(=O)O)s1
InChIInChI=1S/C15H16FNO2S/c1-15(2,3)14-17-11(12(20-14)13(18)19)8-9-5-4-6-10(16)7-9/h4-7H,8H2,1-3H3,(H,18,19)
InChIKeyJUWSBHPKIKXILP-UHFFFAOYSA-N
XLogP3.87
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-tert-butyl-4-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid
CID 69476993
2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxylic acid
CID 149120957
4-[(3-methoxyphenyl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid
CID 82485941
2-[(3-fluorophenyl)methyl]-4,6-dimethylpyrimidine-5-carboxylic acid
CID 62746115
2-[(3-fluorophenyl)methyl-methylamino]-4-propyl-1,3-thiazole-5-carboxylic acid
CID 62764589
N'-[2-(3-fluorophenyl)acetyl]-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide
CID 9418648
4-chloro-2-[(3-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-carboxylic acid
CID 78979630
2-[1-(3-fluorophenyl)-2-methylpropan-2-yl]-1,3-thiazole-4-carboxylic acid
CID 82155385
4-[2-(3-fluorophenyl)ethyl]-1,3-thiazole-5-carboxylic acid
CID 82481139
5-[(3-fluorophenyl)methyl]furan-2-carboxylic acid
CID 83641773
methyl 2-[(3-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 113288023
2-[(3-carboxyphenyl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid
CID 82154844

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[(3-fluorophenyl)methyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[(3-fluorophenyl)methyl]-1,3-thiazole-5-carboxylic acid (CID 69474569) is 2-tert-butyl-4-[(3-fluorophenyl)methyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[(3-fluorophenyl)methyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[(3-fluorophenyl)methyl]-1,3-thiazole-5-carboxylic acid is CC(C)(C)c1nc(Cc2cccc(F)c2)c(C(=O)O)s1.
What is the InChIKey of 2-tert-butyl-4-[(3-fluorophenyl)methyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is JUWSBHPKIKXILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO2S/c1-15(2,3)14-17-11(12(20-14)13(18)19)8-9-5-4-6-10(16)7-9/h4-7H,8H2,1-3H3,(H,18,19).
What are the key properties of 2-tert-butyl-4-[(3-fluorophenyl)methyl]-1,3-thiazole-5-carboxylic acid?
2-tert-butyl-4-[(3-fluorophenyl)methyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 293.36 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[(3-fluorophenyl)methyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 69474569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).