2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methyl-1,3-thiazole-5-carboxylic acid

C13H11NO2S — CID 64982498

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(C2Cc3ccccc32)sc1C(=O)O
InChIInChI=1S/C13H11NO2S/c1-7-11(13(15)16)17-12(14-7)10-6-8-4-2-3-5-9(8)10/h2-5,10H,6H2,1H3,(H,15,16)
InChIKeyIGGDGFFIVXKGDM-UHFFFAOYSA-N
MW245.30 g/mol
LogP2.84
Rot. Bonds2

About 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methyl-1,3-thiazole-5-carboxylic acid

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 64982498) has the molecular formula C13H11NO2S and a molecular weight of 245.30 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID64982498
Molecular FormulaC13H11NO2S
Molecular Weight245.30 g/mol
Exact Mass245.05
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(C2Cc3ccccc32)sc1C(=O)O
InChIInChI=1S/C13H11NO2S/c1-7-11(13(15)16)17-12(14-7)10-6-8-4-2-3-5-9(8)10/h2-5,10H,6H2,1H3,(H,15,16)
InChIKeyIGGDGFFIVXKGDM-UHFFFAOYSA-N
XLogP2.84
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methyl-1,3-thiazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methyl-1,3-thiazole-5-carboxylic acid (CID 64982498) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(C2Cc3ccccc32)sc1C(=O)O.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is IGGDGFFIVXKGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2S/c1-7-11(13(15)16)17-12(14-7)10-6-8-4-2-3-5-9(8)10/h2-5,10H,6H2,1H3,(H,15,16).
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methyl-1,3-thiazole-5-carboxylic acid?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 245.30 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 64982498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).