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

C12H11NO4S — CID 1473790

IUPAC2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylic acid
SMILESCOc1ccc(-c2nc(C(=O)O)cs2)cc1OC
InChIInChI=1S/C12H11NO4S/c1-16-9-4-3-7(5-10(9)17-2)11-13-8(6-18-11)12(14)15/h3-6H,1-2H3,(H,14,15)
InChIKeyPGSGSXVGWCROPO-UHFFFAOYSA-N
MW265.29 g/mol
LogP2.53
Rot. Bonds4

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

2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 1473790) has the molecular formula C12H11NO4S and a molecular weight of 265.29 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylic acid
PubChem CID1473790
Molecular FormulaC12H11NO4S
Molecular Weight265.29 g/mol
Exact Mass265.04
IUPAC Name2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylic acid
SMILESCOc1ccc(-c2nc(C(=O)O)cs2)cc1OC
InChIInChI=1S/C12H11NO4S/c1-16-9-4-3-7(5-10(9)17-2)11-13-8(6-18-11)12(14)15/h3-6H,1-2H3,(H,14,15)
InChIKeyPGSGSXVGWCROPO-UHFFFAOYSA-N
XLogP2.53
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Tetomilast
CID 3025803
4-(Chloromethyl)-2-(3,4-dimethoxyphenyl)-1,3-thiazole hydrochloride
CID 16196271
[4-(3,4-Dimethoxy-phenyl)-2-methyl-thiazol-5-yl]-acetic acid
CID 5028133
2-(4-Methoxyphenyl)-1,3-thiazole-4-carbaldehyde
CID 4554836
[4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate
CID 2814903
(2-(4-Methoxyphenyl)-1,3-thiazol-4-yl)acetic acid
CID 738083
5-[2-(3,4-Diethoxyphenyl)-1,3-thiazol-4-yl]thiophene-2-carboxylic acid
CID 10045012
2-(3,4-Diethoxyphenyl)-4-(3-carboxyphenyl)thiazole
CID 10451740
2-(2,3-Dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carboxylic acid
CID 2742272
2-(4-Methoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 2763565
2-(2-Methoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 15623068
2-(4-Hydroxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 135767897

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylic acid (CID 1473790) is 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylic acid is COc1ccc(-c2nc(C(=O)O)cs2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is PGSGSXVGWCROPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4S/c1-16-9-4-3-7(5-10(9)17-2)11-13-8(6-18-11)12(14)15/h3-6H,1-2H3,(H,14,15).
What are the key properties of 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylic acid?
2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 265.29 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 1473790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).