2-benzyl-4-methyl-1,3-thiazole-5-carboxylic acid

C12H11NO2S — CID 6484143

IUPAC2-benzyl-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(Cc2ccccc2)sc1C(=O)O
InChIInChI=1S/C12H11NO2S/c1-8-11(12(14)15)16-10(13-8)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,14,15)
InChIKeySGWCGSNQYPEXBO-UHFFFAOYSA-N
MW233.29 g/mol
LogP2.74
Rot. Bonds3

About 2-benzyl-4-methyl-1,3-thiazole-5-carboxylic acid

2-benzyl-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 6484143) has the molecular formula C12H11NO2S and a molecular weight of 233.29 g/mol. Its IUPAC name is 2-benzyl-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-benzyl-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID6484143
Molecular FormulaC12H11NO2S
Molecular Weight233.29 g/mol
Exact Mass233.05
IUPAC Name2-benzyl-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(Cc2ccccc2)sc1C(=O)O
InChIInChI=1S/C12H11NO2S/c1-8-11(12(14)15)16-10(13-8)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,14,15)
InChIKeySGWCGSNQYPEXBO-UHFFFAOYSA-N
XLogP2.74
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-benzyl-4-methyl-1,3-thiazole-5-carboxylic acid (CID 6484143) is 2-benzyl-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-benzyl-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-benzyl-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(Cc2ccccc2)sc1C(=O)O.
What is the InChIKey of 2-benzyl-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is SGWCGSNQYPEXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2S/c1-8-11(12(14)15)16-10(13-8)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,14,15).
What are the key properties of 2-benzyl-4-methyl-1,3-thiazole-5-carboxylic acid?
2-benzyl-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 233.29 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 6484143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).