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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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).