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

C13H12ClNO4S — CID 115422373

IUPAC2-(2-chloro-3,4-dimethoxyphenyl)-5-methyl-1,3-thiazole-4-carboxylic acid
SMILESCOc1ccc(-c2nc(C(=O)O)c(C)s2)c(Cl)c1OC
InChIInChI=1S/C13H12ClNO4S/c1-6-10(13(16)17)15-12(20-6)7-4-5-8(18-2)11(19-3)9(7)14/h4-5H,1-3H3,(H,16,17)
InChIKeyDXIGESNIVFRLHD-UHFFFAOYSA-N
MW313.76 g/mol
LogP3.49
Rot. Bonds4

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

2-(2-chloro-3,4-dimethoxyphenyl)-5-methyl-1,3-thiazole-4-carboxylic acid (PubChem CID 115422373) has the molecular formula C13H12ClNO4S and a molecular weight of 313.76 g/mol. Its IUPAC name is 2-(2-chloro-3,4-dimethoxyphenyl)-5-methyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(2-chloro-3,4-dimethoxyphenyl)-5-methyl-1,3-thiazole-4-carboxylic acid
PubChem CID115422373
Molecular FormulaC13H12ClNO4S
Molecular Weight313.76 g/mol
Exact Mass313.02
IUPAC Name2-(2-chloro-3,4-dimethoxyphenyl)-5-methyl-1,3-thiazole-4-carboxylic acid
SMILESCOc1ccc(-c2nc(C(=O)O)c(C)s2)c(Cl)c1OC
InChIInChI=1S/C13H12ClNO4S/c1-6-10(13(16)17)15-12(20-6)7-4-5-8(18-2)11(19-3)9(7)14/h4-5H,1-3H3,(H,16,17)
InChIKeyDXIGESNIVFRLHD-UHFFFAOYSA-N
XLogP3.49
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.76
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-thiazole-4-carboxylic acid
CID 115422375
2-amino-5-(2-chloro-3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 106510015
2-[2-(2-chloro-3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetic acid
CID 63631665
2-(5-chloroquinolin-8-yl)-5-methyl-1,3-thiazole-4-carboxylic acid
CID 115959776
2-(4-methoxy-2,3-dimethylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 95481168
5-methyl-2-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid
CID 15623088
2-(6-methoxy-3-pyridinyl)-5-methyl-1,3-thiazole-4-carboxylic acid
CID 114937601
2-(5-fluoro-2-methylphenyl)-5-methyl-1,3-thiazole-4-carboxylic acid
CID 115422773
4-(2-chloro-3,4-dimethoxyphenyl)-1,3-thiazole-2-carboxamide
CID 19375983
2-(3-chloro-2-pyridinyl)-5-methyl-1,3-thiazole-4-carboxylic acid
CID 103442921
2-(2-chlorophenoxy)-5-methyl-1,3-thiazole-4-carboxylic acid
CID 66509643
[2-(2-chloro-3,4-dimethoxyphenyl)-1,3-thiazol-5-yl]methanamine
CID 55247497

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-3,4-dimethoxyphenyl)-5-methyl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(2-chloro-3,4-dimethoxyphenyl)-5-methyl-1,3-thiazole-4-carboxylic acid (CID 115422373) is 2-(2-chloro-3,4-dimethoxyphenyl)-5-methyl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(2-chloro-3,4-dimethoxyphenyl)-5-methyl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(2-chloro-3,4-dimethoxyphenyl)-5-methyl-1,3-thiazole-4-carboxylic acid is COc1ccc(-c2nc(C(=O)O)c(C)s2)c(Cl)c1OC.
What is the InChIKey of 2-(2-chloro-3,4-dimethoxyphenyl)-5-methyl-1,3-thiazole-4-carboxylic acid?
The InChIKey is DXIGESNIVFRLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO4S/c1-6-10(13(16)17)15-12(20-6)7-4-5-8(18-2)11(19-3)9(7)14/h4-5H,1-3H3,(H,16,17).
What are the key properties of 2-(2-chloro-3,4-dimethoxyphenyl)-5-methyl-1,3-thiazole-4-carboxylic acid?
2-(2-chloro-3,4-dimethoxyphenyl)-5-methyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 313.76 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-3,4-dimethoxyphenyl)-5-methyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 115422373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).