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

C13H12ClNO4S — CID 63631665

IUPAC2-[2-(2-chloro-3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetic acid
SMILESCOc1ccc(-c2nc(CC(=O)O)cs2)c(Cl)c1OC
InChIInChI=1S/C13H12ClNO4S/c1-18-9-4-3-8(11(14)12(9)19-2)13-15-7(6-20-13)5-10(16)17/h3-4,6H,5H2,1-2H3,(H,16,17)
InChIKeyCTONRDYIIGKGKD-UHFFFAOYSA-N
MW313.76 g/mol
LogP3.11
Rot. Bonds5

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

2-[2-(2-chloro-3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetic acid (PubChem CID 63631665) has the molecular formula C13H12ClNO4S and a molecular weight of 313.76 g/mol. Its IUPAC name is 2-[2-(2-chloro-3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(2-chloro-3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetic acid
PubChem CID63631665
Molecular FormulaC13H12ClNO4S
Molecular Weight313.76 g/mol
Exact Mass313.02
IUPAC Name2-[2-(2-chloro-3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetic acid
SMILESCOc1ccc(-c2nc(CC(=O)O)cs2)c(Cl)c1OC
InChIInChI=1S/C13H12ClNO4S/c1-18-9-4-3-8(11(14)12(9)19-2)13-15-7(6-20-13)5-10(16)17/h3-4,6H,5H2,1-2H3,(H,16,17)
InChIKeyCTONRDYIIGKGKD-UHFFFAOYSA-N
XLogP3.11
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.76
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-(2-chloro-3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(2,3,4-trimethoxyphenyl)-1,3-thiazol-4-yl]acetic acid
CID 43322559
2-[2-(3-ethoxy-4-methoxyphenyl)-1,3-thiazol-4-yl]acetic acid
CID 20985054
2-[2-(3-bromo-4,5-dimethoxyphenyl)-1,3-thiazol-4-yl]acetic acid
CID 4980358
2-[2-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazol-4-yl]acetic acid
CID 4874786
2-[[2-[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]acetic acid
CID 45492200
2-(2-chloro-3,4-dimethoxyphenyl)-5-methyl-1,3-thiazole-4-carboxylic acid
CID 115422373
2-[2-(5-bromo-2-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]acetic acid
CID 22682315
2-[2-(6-methoxypyridazin-3-yl)-1,3-thiazol-4-yl]acetic acid
CID 103372970
2-[2-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 22682050
methyl 2-[2-(3-chloro-4-methoxyphenyl)-1,3-thiazol-4-yl]acetate
CID 80574115
2-[2-(2-aminophenyl)-1,3-thiazol-4-yl]acetic acid;hydrochloride
CID 82548145
2-[2-[4-methoxy-2-[2-(4-methylphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 20991049

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloro-3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-(2-chloro-3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetic acid (CID 63631665) is 2-[2-(2-chloro-3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-(2-chloro-3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-(2-chloro-3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetic acid is COc1ccc(-c2nc(CC(=O)O)cs2)c(Cl)c1OC.
What is the InChIKey of 2-[2-(2-chloro-3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetic acid?
The InChIKey is CTONRDYIIGKGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO4S/c1-18-9-4-3-8(11(14)12(9)19-2)13-15-7(6-20-13)5-10(16)17/h3-4,6H,5H2,1-2H3,(H,16,17).
What are the key properties of 2-[2-(2-chloro-3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetic acid?
2-[2-(2-chloro-3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 313.76 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chloro-3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 63631665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).