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

C15H16BrNO3S — CID 114360575

IUPAC2-(5-bromo-2-methoxyphenyl)-4-tert-butyl-1,3-thiazole-5-carboxylic acid
SMILESCOc1ccc(Br)cc1-c1nc(C(C)(C)C)c(C(=O)O)s1
InChIInChI=1S/C15H16BrNO3S/c1-15(2,3)12-11(14(18)19)21-13(17-12)9-7-8(16)5-6-10(9)20-4/h5-7H,1-4H3,(H,18,19)
InChIKeyADOUVEZCLOROGF-UHFFFAOYSA-N
MW370.27 g/mol
LogP4.58
Rot. Bonds3

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

2-(5-bromo-2-methoxyphenyl)-4-tert-butyl-1,3-thiazole-5-carboxylic acid (PubChem CID 114360575) has the molecular formula C15H16BrNO3S and a molecular weight of 370.27 g/mol. Its IUPAC name is 2-(5-bromo-2-methoxyphenyl)-4-tert-butyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(5-bromo-2-methoxyphenyl)-4-tert-butyl-1,3-thiazole-5-carboxylic acid
PubChem CID114360575
Molecular FormulaC15H16BrNO3S
Molecular Weight370.27 g/mol
Exact Mass369.00
IUPAC Name2-(5-bromo-2-methoxyphenyl)-4-tert-butyl-1,3-thiazole-5-carboxylic acid
SMILESCOc1ccc(Br)cc1-c1nc(C(C)(C)C)c(C(=O)O)s1
InChIInChI=1S/C15H16BrNO3S/c1-15(2,3)12-11(14(18)19)21-13(17-12)9-7-8(16)5-6-10(9)20-4/h5-7H,1-4H3,(H,18,19)
InChIKeyADOUVEZCLOROGF-UHFFFAOYSA-N
XLogP4.58
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.27
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-bromophenyl)-4-tert-butyl-1,3-thiazole-5-carboxylic acid
CID 114359471
2-(2-methoxyphenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 82276870
2-(2-aminophenyl)-4-tert-butyl-1,3-thiazole-5-carboxylic acid
CID 114358835
2-(2-methoxy-5-methylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82091190
4-tert-butyl-2-(4-fluoro-2-methylphenyl)-1,3-thiazole-5-carboxylic acid
CID 114359500
2-(4-bromo-2-fluorophenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 114905340
2-(2-methoxy-4-methylphenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 106789844
2-(5-bromo-2-methoxyphenyl)-5-methoxy-4-methyl-1,3-thiazole
CID 116887531
2-bromo-4-(5-chloro-2-methoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 66847284
2-(4-aminophenyl)-4-tert-butyl-1,3-thiazole-5-carboxylic acid
CID 114358827
4-tert-butyl-2-methoxy-1,3-thiazole-5-carboxylic acid
CID 84681130
2-(5-bromo-2-ethoxy-3-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 22682123

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-methoxyphenyl)-4-tert-butyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(5-bromo-2-methoxyphenyl)-4-tert-butyl-1,3-thiazole-5-carboxylic acid (CID 114360575) is 2-(5-bromo-2-methoxyphenyl)-4-tert-butyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(5-bromo-2-methoxyphenyl)-4-tert-butyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(5-bromo-2-methoxyphenyl)-4-tert-butyl-1,3-thiazole-5-carboxylic acid is COc1ccc(Br)cc1-c1nc(C(C)(C)C)c(C(=O)O)s1.
What is the InChIKey of 2-(5-bromo-2-methoxyphenyl)-4-tert-butyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is ADOUVEZCLOROGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO3S/c1-15(2,3)12-11(14(18)19)21-13(17-12)9-7-8(16)5-6-10(9)20-4/h5-7H,1-4H3,(H,18,19).
What are the key properties of 2-(5-bromo-2-methoxyphenyl)-4-tert-butyl-1,3-thiazole-5-carboxylic acid?
2-(5-bromo-2-methoxyphenyl)-4-tert-butyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 370.27 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-methoxyphenyl)-4-tert-butyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 114360575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).