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

C12H10N2O2S — CID 103200001

IUPAC5-amino-2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,3-thiazole-4-carboxylic acid
SMILESNc1sc(C2Cc3ccccc32)nc1C(=O)O
InChIInChI=1S/C12H10N2O2S/c13-10-9(12(15)16)14-11(17-10)8-5-6-3-1-2-4-7(6)8/h1-4,8H,5,13H2,(H,15,16)
InChIKeyBFFOQTLDXVIIGO-UHFFFAOYSA-N
MW246.29 g/mol
LogP2.11
Rot. Bonds2

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

5-amino-2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 103200001) has the molecular formula C12H10N2O2S and a molecular weight of 246.29 g/mol. Its IUPAC name is 5-amino-2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-amino-2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,3-thiazole-4-carboxylic acid
PubChem CID103200001
Molecular FormulaC12H10N2O2S
Molecular Weight246.29 g/mol
Exact Mass246.05
IUPAC Name5-amino-2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,3-thiazole-4-carboxylic acid
SMILESNc1sc(C2Cc3ccccc32)nc1C(=O)O
InChIInChI=1S/C12H10N2O2S/c13-10-9(12(15)16)14-11(17-10)8-5-6-3-1-2-4-7(6)8/h1-4,8H,5,13H2,(H,15,16)
InChIKeyBFFOQTLDXVIIGO-UHFFFAOYSA-N
XLogP2.11
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-amino-2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,3-thiazole-4-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 5-amino-2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-amino-2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,3-thiazole-4-carboxylic acid (CID 103200001) is 5-amino-2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-amino-2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-amino-2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,3-thiazole-4-carboxylic acid is Nc1sc(C2Cc3ccccc32)nc1C(=O)O.
What is the InChIKey of 5-amino-2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is BFFOQTLDXVIIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2S/c13-10-9(12(15)16)14-11(17-10)8-5-6-3-1-2-4-7(6)8/h1-4,8H,5,13H2,(H,15,16).
What are the key properties of 5-amino-2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,3-thiazole-4-carboxylic acid?
5-amino-2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 246.29 g/mol, XLogP of 2.11, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 103200001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).