2-tert-butyl-4-(3-carboxyphenyl)-1,3-thiazole-5-carboxylic acid

C15H15NO4S — CID 69476873

IUPAC2-tert-butyl-4-(3-carboxyphenyl)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)(C)c1nc(-c2cccc(C(=O)O)c2)c(C(=O)O)s1
InChIInChI=1S/C15H15NO4S/c1-15(2,3)14-16-10(11(21-14)13(19)20)8-5-4-6-9(7-8)12(17)18/h4-7H,1-3H3,(H,17,18)(H,19,20)
InChIKeyIKBDRDQNLWOYED-UHFFFAOYSA-N
MW305.36 g/mol
LogP3.50
Rot. Bonds3

About 2-tert-butyl-4-(3-carboxyphenyl)-1,3-thiazole-5-carboxylic acid

2-tert-butyl-4-(3-carboxyphenyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 69476873) has the molecular formula C15H15NO4S and a molecular weight of 305.36 g/mol. Its IUPAC name is 2-tert-butyl-4-(3-carboxyphenyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-(3-carboxyphenyl)-1,3-thiazole-5-carboxylic acid
PubChem CID69476873
Molecular FormulaC15H15NO4S
Molecular Weight305.36 g/mol
Exact Mass305.07
IUPAC Name2-tert-butyl-4-(3-carboxyphenyl)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)(C)c1nc(-c2cccc(C(=O)O)c2)c(C(=O)O)s1
InChIInChI=1S/C15H15NO4S/c1-15(2,3)14-16-10(11(21-14)13(19)20)8-5-4-6-9(7-8)12(17)18/h4-7H,1-3H3,(H,17,18)(H,19,20)
InChIKeyIKBDRDQNLWOYED-UHFFFAOYSA-N
XLogP3.50
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-tert-butyl-4-naphthalen-2-yl-1,3-thiazole-5-carboxylic acid
CID 69475453
2-tert-butyl-4-phenyl-1,3-thiazole-5-carboxamide
CID 170588418
methyl 2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazole-5-carboxylate
CID 121364830
4-(3-aminophenyl)-2-methyl-1,3-thiazole-5-carboxylic acid
CID 82226719
4-(3-bromophenyl)-2-methyl-1,3-thiazole-5-carboxylic acid
CID 82226681
3-[5-(bromomethyl)-2-methyl-1,3-thiazol-4-yl]benzoic acid
CID 18613137
3-[3-(3-carboxyphenyl)phenyl]benzoic acid
CID 12023925
3-(2,6-dimethyl-4-pyridinyl)benzoic acid
CID 22317581
3-(2-methyl-1,3-thiazol-5-yl)benzoic acid
CID 68846285
3-(4-tert-butylpyrimidin-2-yl)benzoic acid
CID 116900113
3-(3,6-dimethylpyrazin-2-yl)benzoic acid
CID 118227401
3-(6-bromo-3-methyl-2-pyridinyl)benzoic acid
CID 131988791

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(3-carboxyphenyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-(3-carboxyphenyl)-1,3-thiazole-5-carboxylic acid (CID 69476873) is 2-tert-butyl-4-(3-carboxyphenyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-(3-carboxyphenyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-(3-carboxyphenyl)-1,3-thiazole-5-carboxylic acid is CC(C)(C)c1nc(-c2cccc(C(=O)O)c2)c(C(=O)O)s1.
What is the InChIKey of 2-tert-butyl-4-(3-carboxyphenyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is IKBDRDQNLWOYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4S/c1-15(2,3)14-16-10(11(21-14)13(19)20)8-5-4-6-9(7-8)12(17)18/h4-7H,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 2-tert-butyl-4-(3-carboxyphenyl)-1,3-thiazole-5-carboxylic acid?
2-tert-butyl-4-(3-carboxyphenyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 305.36 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(3-carboxyphenyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 69476873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).