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

C14H14BrNO2S — CID 114359471

IUPAC2-(2-bromophenyl)-4-tert-butyl-1,3-thiazole-5-carboxylic acid
SMILESCC(C)(C)c1nc(-c2ccccc2Br)sc1C(=O)O
InChIInChI=1S/C14H14BrNO2S/c1-14(2,3)11-10(13(17)18)19-12(16-11)8-6-4-5-7-9(8)15/h4-7H,1-3H3,(H,17,18)
InChIKeyYYTAVBQMJYPSJL-UHFFFAOYSA-N
MW340.24 g/mol
LogP4.57
Rot. Bonds2

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

2-(2-bromophenyl)-4-tert-butyl-1,3-thiazole-5-carboxylic acid (PubChem CID 114359471) has the molecular formula C14H14BrNO2S and a molecular weight of 340.24 g/mol. Its IUPAC name is 2-(2-bromophenyl)-4-tert-butyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-bromophenyl)-4-tert-butyl-1,3-thiazole-5-carboxylic acid
PubChem CID114359471
Molecular FormulaC14H14BrNO2S
Molecular Weight340.24 g/mol
Exact Mass338.99
IUPAC Name2-(2-bromophenyl)-4-tert-butyl-1,3-thiazole-5-carboxylic acid
SMILESCC(C)(C)c1nc(-c2ccccc2Br)sc1C(=O)O
InChIInChI=1S/C14H14BrNO2S/c1-14(2,3)11-10(13(17)18)19-12(16-11)8-6-4-5-7-9(8)15/h4-7H,1-3H3,(H,17,18)
InChIKeyYYTAVBQMJYPSJL-UHFFFAOYSA-N
XLogP4.57
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.24
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-aminophenyl)-4-tert-butyl-1,3-thiazole-5-carboxylic acid
CID 114358835
2-(2-bromophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 43155311
2-(5-bromo-2-methoxyphenyl)-4-tert-butyl-1,3-thiazole-5-carboxylic acid
CID 114360575
2-(4-aminophenyl)-4-tert-butyl-1,3-thiazole-5-carboxylic acid
CID 114358827
4-tert-butyl-2-(4-fluoro-2-methylphenyl)-1,3-thiazole-5-carboxylic acid
CID 114359500
4-tert-butyl-2-(3-fluoro-4-pyridinyl)-1,3-thiazole-5-carboxylic acid
CID 114359390
2-(2-bromophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 116887743
4-tert-butyl-2-[4-(dimethylamino)phenyl]-1,3-thiazole-5-carboxylic acid
CID 114360581
2-(2-methoxyphenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 82276870
4-tert-butyl-2-(3-cyclopropylphenyl)-1,3-thiazole-5-carboxylic acid
CID 114360605
4-tert-butyl-2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazole-5-carboxylic acid
CID 114360545
2-(2-bromophenyl)-N,4-dimethoxy-N-methyl-1,3-thiazole-5-carboxamide
CID 118609202

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-4-tert-butyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(2-bromophenyl)-4-tert-butyl-1,3-thiazole-5-carboxylic acid (CID 114359471) is 2-(2-bromophenyl)-4-tert-butyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(2-bromophenyl)-4-tert-butyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(2-bromophenyl)-4-tert-butyl-1,3-thiazole-5-carboxylic acid is CC(C)(C)c1nc(-c2ccccc2Br)sc1C(=O)O.
What is the InChIKey of 2-(2-bromophenyl)-4-tert-butyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is YYTAVBQMJYPSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO2S/c1-14(2,3)11-10(13(17)18)19-12(16-11)8-6-4-5-7-9(8)15/h4-7H,1-3H3,(H,17,18).
What are the key properties of 2-(2-bromophenyl)-4-tert-butyl-1,3-thiazole-5-carboxylic acid?
2-(2-bromophenyl)-4-tert-butyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 340.24 g/mol, XLogP of 4.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-4-tert-butyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 114359471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).