2-[2-(3-bromo-4,5-dimethoxyphenyl)-1,3-thiazol-4-yl]acetic acid

C13H12BrNO4S — CID 4980358

IUPAC2-[2-(3-bromo-4,5-dimethoxyphenyl)-1,3-thiazol-4-yl]acetic acid
SMILESCOc1cc(-c2nc(CC(=O)O)cs2)cc(Br)c1OC
InChIInChI=1S/C13H12BrNO4S/c1-18-10-4-7(3-9(14)12(10)19-2)13-15-8(6-20-13)5-11(16)17/h3-4,6H,5H2,1-2H3,(H,16,17)
InChIKeyRCROSEKRFQILPL-UHFFFAOYSA-N
MW358.21 g/mol
LogP3.22
Rot. Bonds5

About 2-[2-(3-bromo-4,5-dimethoxyphenyl)-1,3-thiazol-4-yl]acetic acid

2-[2-(3-bromo-4,5-dimethoxyphenyl)-1,3-thiazol-4-yl]acetic acid (PubChem CID 4980358) has the molecular formula C13H12BrNO4S and a molecular weight of 358.21 g/mol. Its IUPAC name is 2-[2-(3-bromo-4,5-dimethoxyphenyl)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(3-bromo-4,5-dimethoxyphenyl)-1,3-thiazol-4-yl]acetic acid
PubChem CID4980358
Molecular FormulaC13H12BrNO4S
Molecular Weight358.21 g/mol
Exact Mass356.97
IUPAC Name2-[2-(3-bromo-4,5-dimethoxyphenyl)-1,3-thiazol-4-yl]acetic acid
SMILESCOc1cc(-c2nc(CC(=O)O)cs2)cc(Br)c1OC
InChIInChI=1S/C13H12BrNO4S/c1-18-10-4-7(3-9(14)12(10)19-2)13-15-8(6-20-13)5-11(16)17/h3-4,6H,5H2,1-2H3,(H,16,17)
InChIKeyRCROSEKRFQILPL-UHFFFAOYSA-N
XLogP3.22
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.21
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(3-bromo-4-ethoxy-5-methoxyphenyl)-1,3-thiazol-4-yl]acetate
CID 7745185
2-[2-(3-ethoxy-4-methoxyphenyl)-1,3-thiazol-4-yl]acetic acid
CID 20985054
2-[2-(3-bromo-4-fluorophenyl)-1,3-thiazol-4-yl]acetic acid
CID 82810054
2-[2-(5-bromo-2-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]acetic acid
CID 22682315
2-[2-(2,3,4-trimethoxyphenyl)-1,3-thiazol-4-yl]acetic acid
CID 43322559
2-[2-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 22682050
2-[2-[4-methoxy-3-[2-(4-methylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 20990950
2-[2-[3-chloro-5-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]acetic acid
CID 20989993
2-[2-(2-chloro-3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetic acid
CID 63631665
2-(3-bromo-5-methoxy-4-propoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 20990594
2-[2-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazol-4-yl]acetic acid
CID 4874786
2-[2-(7-bromo-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromo-4,5-dimethoxyphenyl)-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-(3-bromo-4,5-dimethoxyphenyl)-1,3-thiazol-4-yl]acetic acid (CID 4980358) is 2-[2-(3-bromo-4,5-dimethoxyphenyl)-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-(3-bromo-4,5-dimethoxyphenyl)-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-(3-bromo-4,5-dimethoxyphenyl)-1,3-thiazol-4-yl]acetic acid is COc1cc(-c2nc(CC(=O)O)cs2)cc(Br)c1OC.
What is the InChIKey of 2-[2-(3-bromo-4,5-dimethoxyphenyl)-1,3-thiazol-4-yl]acetic acid?
The InChIKey is RCROSEKRFQILPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO4S/c1-18-10-4-7(3-9(14)12(10)19-2)13-15-8(6-20-13)5-11(16)17/h3-4,6H,5H2,1-2H3,(H,16,17).
What are the key properties of 2-[2-(3-bromo-4,5-dimethoxyphenyl)-1,3-thiazol-4-yl]acetic acid?
2-[2-(3-bromo-4,5-dimethoxyphenyl)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 358.21 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromo-4,5-dimethoxyphenyl)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 4980358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).