2-pyrrolidin-2-yl-1,3-benzothiazole-6-carboxylic acid

C12H12N2O2S — CID 82383424

IUPAC2-pyrrolidin-2-yl-1,3-benzothiazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(C3CCCN3)sc2c1
InChIInChI=1S/C12H12N2O2S/c15-12(16)7-3-4-8-10(6-7)17-11(14-8)9-2-1-5-13-9/h3-4,6,9,13H,1-2,5H2,(H,15,16)
InChIKeyGIFOFIRWNMQEKK-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.42
Rot. Bonds2

About 2-pyrrolidin-2-yl-1,3-benzothiazole-6-carboxylic acid

2-pyrrolidin-2-yl-1,3-benzothiazole-6-carboxylic acid (PubChem CID 82383424) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 2-pyrrolidin-2-yl-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-pyrrolidin-2-yl-1,3-benzothiazole-6-carboxylic acid
PubChem CID82383424
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name2-pyrrolidin-2-yl-1,3-benzothiazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(C3CCCN3)sc2c1
InChIInChI=1S/C12H12N2O2S/c15-12(16)7-3-4-8-10(6-7)17-11(14-8)9-2-1-5-13-9/h3-4,6,9,13H,1-2,5H2,(H,15,16)
InChIKeyGIFOFIRWNMQEKK-UHFFFAOYSA-N
XLogP2.42
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-pyrrolidin-2-yl-1,3-benzothiazole-6-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-pyrrolidin-2-yl-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-pyrrolidin-2-yl-1,3-benzothiazole-6-carboxylic acid (CID 82383424) is 2-pyrrolidin-2-yl-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-pyrrolidin-2-yl-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-pyrrolidin-2-yl-1,3-benzothiazole-6-carboxylic acid is O=C(O)c1ccc2nc(C3CCCN3)sc2c1.
What is the InChIKey of 2-pyrrolidin-2-yl-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is GIFOFIRWNMQEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c15-12(16)7-3-4-8-10(6-7)17-11(14-8)9-2-1-5-13-9/h3-4,6,9,13H,1-2,5H2,(H,15,16).
What are the key properties of 2-pyrrolidin-2-yl-1,3-benzothiazole-6-carboxylic acid?
2-pyrrolidin-2-yl-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 248.31 g/mol, XLogP of 2.42, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-2-yl-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 82383424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).