2-[(3,4-dimethylphenyl)methyl]-1,3-thiazole-4-carboxylic acid

C13H13NO2S — CID 62900341

IUPAC2-[(3,4-dimethylphenyl)methyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1ccc(Cc2nc(C(=O)O)cs2)cc1C
InChIInChI=1S/C13H13NO2S/c1-8-3-4-10(5-9(8)2)6-12-14-11(7-17-12)13(15)16/h3-5,7H,6H2,1-2H3,(H,15,16)
InChIKeyUUINDWNKBLNHPC-UHFFFAOYSA-N
MW247.32 g/mol
LogP3.05
Rot. Bonds3

About 2-[(3,4-dimethylphenyl)methyl]-1,3-thiazole-4-carboxylic acid

2-[(3,4-dimethylphenyl)methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 62900341) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is 2-[(3,4-dimethylphenyl)methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(3,4-dimethylphenyl)methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID62900341
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Name2-[(3,4-dimethylphenyl)methyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1ccc(Cc2nc(C(=O)O)cs2)cc1C
InChIInChI=1S/C13H13NO2S/c1-8-3-4-10(5-9(8)2)6-12-14-11(7-17-12)13(15)16/h3-5,7H,6H2,1-2H3,(H,15,16)
InChIKeyUUINDWNKBLNHPC-UHFFFAOYSA-N
XLogP3.05
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethylphenyl)methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(3,4-dimethylphenyl)methyl]-1,3-thiazole-4-carboxylic acid (CID 62900341) is 2-[(3,4-dimethylphenyl)methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(3,4-dimethylphenyl)methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(3,4-dimethylphenyl)methyl]-1,3-thiazole-4-carboxylic acid is Cc1ccc(Cc2nc(C(=O)O)cs2)cc1C.
What is the InChIKey of 2-[(3,4-dimethylphenyl)methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is UUINDWNKBLNHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c1-8-3-4-10(5-9(8)2)6-12-14-11(7-17-12)13(15)16/h3-5,7H,6H2,1-2H3,(H,15,16).
What are the key properties of 2-[(3,4-dimethylphenyl)methyl]-1,3-thiazole-4-carboxylic acid?
2-[(3,4-dimethylphenyl)methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 247.32 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethylphenyl)methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 62900341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).