2-(2-bromo-4,5-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid

C13H12BrNO4S — CID 60926807

IUPAC2-(2-bromo-4,5-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCOc1cc(Br)c(-c2nc(C)c(C(=O)O)s2)cc1OC
InChIInChI=1S/C13H12BrNO4S/c1-6-11(13(16)17)20-12(15-6)7-4-9(18-2)10(19-3)5-8(7)14/h4-5H,1-3H3,(H,16,17)
InChIKeyYJKDKIWNRDLTAM-UHFFFAOYSA-N
MW358.21 g/mol
LogP3.60
Rot. Bonds4

About 2-(2-bromo-4,5-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid

2-(2-bromo-4,5-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 60926807) has the molecular formula C13H12BrNO4S and a molecular weight of 358.21 g/mol. Its IUPAC name is 2-(2-bromo-4,5-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-bromo-4,5-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID60926807
Molecular FormulaC13H12BrNO4S
Molecular Weight358.21 g/mol
Exact Mass356.97
IUPAC Name2-(2-bromo-4,5-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCOc1cc(Br)c(-c2nc(C)c(C(=O)O)s2)cc1OC
InChIInChI=1S/C13H12BrNO4S/c1-6-11(13(16)17)20-12(15-6)7-4-9(18-2)10(19-3)5-8(7)14/h4-5H,1-3H3,(H,16,17)
InChIKeyYJKDKIWNRDLTAM-UHFFFAOYSA-N
XLogP3.60
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.21
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-methoxy-4-methylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 68641689
2-(2-methoxy-5-methylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82091190
2-(4-methoxy-2,3-dimethylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 95481168
2-(5-bromo-2-ethoxy-3-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 22682123
2-(2-bromophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 43155311
2-(2-fluoro-4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 81303466
2-(4,5-dibromothiophen-2-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 102842168
2-(4,5-dibromofuran-2-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 62084807
2-(3-ethoxy-4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 20991152
2-(2-methoxynaphthalen-1-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 4980416
2-[4-(2-methoxyphenoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 20984655
2-(2-fluoro-4-methylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 62308714

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4,5-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(2-bromo-4,5-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid (CID 60926807) is 2-(2-bromo-4,5-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(2-bromo-4,5-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(2-bromo-4,5-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid is COc1cc(Br)c(-c2nc(C)c(C(=O)O)s2)cc1OC.
What is the InChIKey of 2-(2-bromo-4,5-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is YJKDKIWNRDLTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO4S/c1-6-11(13(16)17)20-12(15-6)7-4-9(18-2)10(19-3)5-8(7)14/h4-5H,1-3H3,(H,16,17).
What are the key properties of 2-(2-bromo-4,5-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid?
2-(2-bromo-4,5-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 358.21 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4,5-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 60926807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).