4-(4-tert-butylphenyl)-2-propan-2-yl-1,3-thiazole-5-carboxylic acid

C17H21NO2S — CID 82226739

IUPAC4-(4-tert-butylphenyl)-2-propan-2-yl-1,3-thiazole-5-carboxylic acid
SMILESCC(C)c1nc(-c2ccc(C(C)(C)C)cc2)c(C(=O)O)s1
InChIInChI=1S/C17H21NO2S/c1-10(2)15-18-13(14(21-15)16(19)20)11-6-8-12(9-7-11)17(3,4)5/h6-10H,1-5H3,(H,19,20)
InChIKeyIVUABQPLOSLXCY-UHFFFAOYSA-N
MW303.43 g/mol
LogP4.93
Rot. Bonds3

About 4-(4-tert-butylphenyl)-2-propan-2-yl-1,3-thiazole-5-carboxylic acid

4-(4-tert-butylphenyl)-2-propan-2-yl-1,3-thiazole-5-carboxylic acid (PubChem CID 82226739) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-2-propan-2-yl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-2-propan-2-yl-1,3-thiazole-5-carboxylic acid
PubChem CID82226739
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Name4-(4-tert-butylphenyl)-2-propan-2-yl-1,3-thiazole-5-carboxylic acid
SMILESCC(C)c1nc(-c2ccc(C(C)(C)C)cc2)c(C(=O)O)s1
InChIInChI=1S/C17H21NO2S/c1-10(2)15-18-13(14(21-15)16(19)20)11-6-8-12(9-7-11)17(3,4)5/h6-10H,1-5H3,(H,19,20)
InChIKeyIVUABQPLOSLXCY-UHFFFAOYSA-N
XLogP4.93
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 ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-2-propan-2-yl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-(4-tert-butylphenyl)-2-propan-2-yl-1,3-thiazole-5-carboxylic acid (CID 82226739) is 4-(4-tert-butylphenyl)-2-propan-2-yl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-(4-tert-butylphenyl)-2-propan-2-yl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-(4-tert-butylphenyl)-2-propan-2-yl-1,3-thiazole-5-carboxylic acid is CC(C)c1nc(-c2ccc(C(C)(C)C)cc2)c(C(=O)O)s1.
What is the InChIKey of 4-(4-tert-butylphenyl)-2-propan-2-yl-1,3-thiazole-5-carboxylic acid?
The InChIKey is IVUABQPLOSLXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-10(2)15-18-13(14(21-15)16(19)20)11-6-8-12(9-7-11)17(3,4)5/h6-10H,1-5H3,(H,19,20).
What are the key properties of 4-(4-tert-butylphenyl)-2-propan-2-yl-1,3-thiazole-5-carboxylic acid?
4-(4-tert-butylphenyl)-2-propan-2-yl-1,3-thiazole-5-carboxylic acid has a molecular weight of 303.43 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-2-propan-2-yl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 82226739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).