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

C13H13NO4S — CID 94701090

IUPAC5-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-2-carboxylic acid
SMILESCOc1ccc(-c2sc(C(=O)O)nc2C)cc1OC
InChIInChI=1S/C13H13NO4S/c1-7-11(19-12(14-7)13(15)16)8-4-5-9(17-2)10(6-8)18-3/h4-6H,1-3H3,(H,15,16)
InChIKeyUZTXTVDXIVTJCG-UHFFFAOYSA-N
MW279.32 g/mol
LogP2.83
Rot. Bonds4

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

5-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-2-carboxylic acid (PubChem CID 94701090) has the molecular formula C13H13NO4S and a molecular weight of 279.32 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-2-carboxylic acid
PubChem CID94701090
Molecular FormulaC13H13NO4S
Molecular Weight279.32 g/mol
Exact Mass279.06
IUPAC Name5-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-2-carboxylic acid
SMILESCOc1ccc(-c2sc(C(=O)O)nc2C)cc1OC
InChIInChI=1S/C13H13NO4S/c1-7-11(19-12(14-7)13(15)16)8-4-5-9(17-2)10(6-8)18-3/h4-6H,1-3H3,(H,15,16)
InChIKeyUZTXTVDXIVTJCG-UHFFFAOYSA-N
XLogP2.83
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-2-carboxylic acid (CID 94701090) is 5-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-2-carboxylic acid is COc1ccc(-c2sc(C(=O)O)nc2C)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-2-carboxylic acid?
The InChIKey is UZTXTVDXIVTJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S/c1-7-11(19-12(14-7)13(15)16)8-4-5-9(17-2)10(6-8)18-3/h4-6H,1-3H3,(H,15,16).
What are the key properties of 5-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-2-carboxylic acid?
5-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-2-carboxylic acid has a molecular weight of 279.32 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 94701090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).