2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-1,3-thiazole-5-carboxylic acid

C17H21NO2S — CID 43333565

IUPAC2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1cc(C(C)(C)C)cc(C)c1Cc1ncc(C(=O)O)s1
InChIInChI=1S/C17H21NO2S/c1-10-6-12(17(3,4)5)7-11(2)13(10)8-15-18-9-14(21-15)16(19)20/h6-7,9H,8H2,1-5H3,(H,19,20)
InChIKeyJTXHBVKNNMREJD-UHFFFAOYSA-N
MW303.43 g/mol
LogP4.35
Rot. Bonds3

About 2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-1,3-thiazole-5-carboxylic acid

2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 43333565) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is 2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-1,3-thiazole-5-carboxylic acid
PubChem CID43333565
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Name2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1cc(C(C)(C)C)cc(C)c1Cc1ncc(C(=O)O)s1
InChIInChI=1S/C17H21NO2S/c1-10-6-12(17(3,4)5)7-11(2)13(10)8-15-18-9-14(21-15)16(19)20/h6-7,9H,8H2,1-5H3,(H,19,20)
InChIKeyJTXHBVKNNMREJD-UHFFFAOYSA-N
XLogP4.35
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-((5,6,7,8-Tetrahydro-3,5,5,8,8-pentamethyl-2-naphthyl)thio)-5-thiazolecarboxylic acid
CID 3025936
2-[(E)-2-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-propenyl]-thiazole-5-carboxylic acid
CID 9799477
2-[(E)-2-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-propenyl]-thiazole-5-carboxylic acid
CID 9820039
2-Benzyl-1,3-thiazole-5-carboxylic acid
CID 21391981
2-[(2-Fluorophenyl)methyl]-1,3-thiazole-5-carboxylic acid
CID 28473174
2-((4-Fluorophenyl)methyl)-1,3-thiazole-5-carboxylic acid
CID 43156419
2-(2,4-Dimethylphenyl)-1,3-thiazole-5-carboxylic acid
CID 43156467
Methyl 2-benzyl-1,3-thiazole-5-carboxylate
CID 57362708
2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3-thiazole-5-carboxylic acid
CID 47090546
2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxylic Acid
CID 4551998
2-[2-(Trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid
CID 43333586
2-[(3-Fluorophenyl)methyl]-5-thiazolecarboxylic acid
CID 61218195

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-1,3-thiazole-5-carboxylic acid (CID 43333565) is 2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-1,3-thiazole-5-carboxylic acid is Cc1cc(C(C)(C)C)cc(C)c1Cc1ncc(C(=O)O)s1.
What is the InChIKey of 2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is JTXHBVKNNMREJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-10-6-12(17(3,4)5)7-11(2)13(10)8-15-18-9-14(21-15)16(19)20/h6-7,9H,8H2,1-5H3,(H,19,20).
What are the key properties of 2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-1,3-thiazole-5-carboxylic acid?
2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 303.43 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 43333565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).