5-[4-(difluoromethyl)phenyl]-2-propan-2-yl-1,3-thiazole-4-carboxylic acid

C14H13F2NO2S — CID 106510998

IUPAC5-[4-(difluoromethyl)phenyl]-2-propan-2-yl-1,3-thiazole-4-carboxylic acid
SMILESCC(C)c1nc(C(=O)O)c(-c2ccc(C(F)F)cc2)s1
InChIInChI=1S/C14H13F2NO2S/c1-7(2)13-17-10(14(18)19)11(20-13)8-3-5-9(6-4-8)12(15)16/h3-7,12H,1-2H3,(H,18,19)
InChIKeyPCYOESSKUUQJER-UHFFFAOYSA-N
MW297.33 g/mol
LogP4.57
Rot. Bonds4

About 5-[4-(difluoromethyl)phenyl]-2-propan-2-yl-1,3-thiazole-4-carboxylic acid

5-[4-(difluoromethyl)phenyl]-2-propan-2-yl-1,3-thiazole-4-carboxylic acid (PubChem CID 106510998) has the molecular formula C14H13F2NO2S and a molecular weight of 297.33 g/mol. Its IUPAC name is 5-[4-(difluoromethyl)phenyl]-2-propan-2-yl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[4-(difluoromethyl)phenyl]-2-propan-2-yl-1,3-thiazole-4-carboxylic acid
PubChem CID106510998
Molecular FormulaC14H13F2NO2S
Molecular Weight297.33 g/mol
Exact Mass297.06
IUPAC Name5-[4-(difluoromethyl)phenyl]-2-propan-2-yl-1,3-thiazole-4-carboxylic acid
SMILESCC(C)c1nc(C(=O)O)c(-c2ccc(C(F)F)cc2)s1
InChIInChI=1S/C14H13F2NO2S/c1-7(2)13-17-10(14(18)19)11(20-13)8-3-5-9(6-4-8)12(15)16/h3-7,12H,1-2H3,(H,18,19)
InChIKeyPCYOESSKUUQJER-UHFFFAOYSA-N
XLogP4.57
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(3-chloro-4-methylphenyl)-2-propan-2-yl-1,3-thiazole-4-carboxylic acid
CID 106819575
5-(4-ethoxyphenyl)-2-propan-2-yl-1,3-thiazole-4-carboxylic acid
CID 106510956
5-(4-bromo-3-methylphenyl)-2-propan-2-yl-1,3-thiazole-4-carboxylic acid
CID 106510943
5-(3,5-dichlorophenyl)-2-propan-2-yl-1,3-thiazole-4-carboxylic acid
CID 106510928
2-(1-methoxyethyl)-5-phenyl-1,3-thiazole-4-carboxylic acid
CID 79615913
4-[4-(difluoromethyl)phenyl]-2-propan-2-yl-1,3-thiazol-5-amine
CID 115525260
2-[(2R)-1-amino-3-[(2-methylpropan-2-yl)oxy]-1-naphthalen-2-yl-3-oxopropan-2-yl]-5-phenyl-1,3-thiazole-4-carboxylic acid
CID 174392175
2-methyl-5-[4-(2-methylpropyl)phenyl]-1,3-thiazole-4-carboxylic acid
CID 106510621
2-acetamido-5-(4-fluorophenyl)-1,3-thiazole-4-carboxylic acid
CID 89410381
3-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)benzoic acid
CID 116885597
2-(dimethylamino)-5-phenyl-1,3-thiazole-4-carboxylic acid
CID 66865715
5-(4-fluorophenyl)-2-(2-hydroxyethyl)-1,3-thiazole-4-carboxylic acid
CID 90337834

Frequently Asked Questions

What is the IUPAC name of 5-[4-(difluoromethyl)phenyl]-2-propan-2-yl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-[4-(difluoromethyl)phenyl]-2-propan-2-yl-1,3-thiazole-4-carboxylic acid (CID 106510998) is 5-[4-(difluoromethyl)phenyl]-2-propan-2-yl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[4-(difluoromethyl)phenyl]-2-propan-2-yl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[4-(difluoromethyl)phenyl]-2-propan-2-yl-1,3-thiazole-4-carboxylic acid is CC(C)c1nc(C(=O)O)c(-c2ccc(C(F)F)cc2)s1.
What is the InChIKey of 5-[4-(difluoromethyl)phenyl]-2-propan-2-yl-1,3-thiazole-4-carboxylic acid?
The InChIKey is PCYOESSKUUQJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NO2S/c1-7(2)13-17-10(14(18)19)11(20-13)8-3-5-9(6-4-8)12(15)16/h3-7,12H,1-2H3,(H,18,19).
What are the key properties of 5-[4-(difluoromethyl)phenyl]-2-propan-2-yl-1,3-thiazole-4-carboxylic acid?
5-[4-(difluoromethyl)phenyl]-2-propan-2-yl-1,3-thiazole-4-carboxylic acid has a molecular weight of 297.33 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(difluoromethyl)phenyl]-2-propan-2-yl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 106510998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).