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

C14H14FNO2S — CID 82226743

IUPAC4-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,3-thiazole-5-carboxylic acid
SMILESCC(C)c1nc(Cc2ccc(F)cc2)c(C(=O)O)s1
InChIInChI=1S/C14H14FNO2S/c1-8(2)13-16-11(12(19-13)14(17)18)7-9-3-5-10(15)6-4-9/h3-6,8H,7H2,1-2H3,(H,17,18)
InChIKeyJKJCUOOUNJWIJR-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.69
Rot. Bonds4

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

4-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,3-thiazole-5-carboxylic acid (PubChem CID 82226743) has the molecular formula C14H14FNO2S and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,3-thiazole-5-carboxylic acid
PubChem CID82226743
Molecular FormulaC14H14FNO2S
Molecular Weight279.34 g/mol
Exact Mass279.07
IUPAC Name4-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,3-thiazole-5-carboxylic acid
SMILESCC(C)c1nc(Cc2ccc(F)cc2)c(C(=O)O)s1
InChIInChI=1S/C14H14FNO2S/c1-8(2)13-16-11(12(19-13)14(17)18)7-9-3-5-10(15)6-4-9/h3-6,8H,7H2,1-2H3,(H,17,18)
InChIKeyJKJCUOOUNJWIJR-UHFFFAOYSA-N
XLogP3.69
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 ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-Methyl-2-phenyl-thiazole-5-carboxylic acid
CID 720957
4-Methyl-2-(4-methylphenyl)-1,3-thiazole-5-carboxylic acid
CID 2763625
4-Methyl-2-(4-(trifluoromethyl)phenyl)-5-thiazolecarboxylic acid
CID 2775663
2-(2-Fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 4980371
Ethyl 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 7131013
2-(2-Methyl-5-phenyl-1,3-thiazol-4-yl)acetic acid
CID 716695
4-Methyl-2-(3-(trifluoromethyl)phenyl)-1,3-thiazole-5-carboxylic acid
CID 1483671
5-Thiazolecarboxylic acid, 2-methoxy-4-phenyl-
CID 3063103
2-Benzyl-4-methyl-1,3-thiazole-5-carboxylic acid
CID 6484143
2-methyl-4-phenyl-1,3-thiazole-5-carboxylic Acid
CID 7131132
5-Thiazolecarboxylic acid, 2-cyclopropyl-4-phenyl-
CID 71695385
2-[2-Methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]acetic acid
CID 2388429

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,3-thiazole-5-carboxylic acid (CID 82226743) is 4-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,3-thiazole-5-carboxylic acid is CC(C)c1nc(Cc2ccc(F)cc2)c(C(=O)O)s1.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,3-thiazole-5-carboxylic acid?
The InChIKey is JKJCUOOUNJWIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO2S/c1-8(2)13-16-11(12(19-13)14(17)18)7-9-3-5-10(15)6-4-9/h3-6,8H,7H2,1-2H3,(H,17,18).
What are the key properties of 4-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,3-thiazole-5-carboxylic acid?
4-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,3-thiazole-5-carboxylic acid has a molecular weight of 279.34 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 82226743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).