2-(2,1-benzothiazol-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

C15H16N2O2S — CID 102892292

IUPAC2-(2,1-benzothiazol-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESO=C(O)C1C2CCCC2CN1c1snc2ccccc12
InChIInChI=1S/C15H16N2O2S/c18-15(19)13-10-6-3-4-9(10)8-17(13)14-11-5-1-2-7-12(11)16-20-14/h1-2,5,7,9-10,13H,3-4,6,8H2,(H,18,19)
InChIKeyKJNXDIIQGPOETM-UHFFFAOYSA-N
MW288.37 g/mol
LogP2.99
Rot. Bonds2

About 2-(2,1-benzothiazol-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

2-(2,1-benzothiazol-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 102892292) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is 2-(2,1-benzothiazol-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-(2,1-benzothiazol-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
PubChem CID102892292
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Name2-(2,1-benzothiazol-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESO=C(O)C1C2CCCC2CN1c1snc2ccccc12
InChIInChI=1S/C15H16N2O2S/c18-15(19)13-10-6-3-4-9(10)8-17(13)14-11-5-1-2-7-12(11)16-20-14/h1-2,5,7,9-10,13H,3-4,6,8H2,(H,18,19)
InChIKeyKJNXDIIQGPOETM-UHFFFAOYSA-N
XLogP2.99
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,1-benzothiazol-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The IUPAC name of 2-(2,1-benzothiazol-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (CID 102892292) is 2-(2,1-benzothiazol-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-(2,1-benzothiazol-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The canonical SMILES for 2-(2,1-benzothiazol-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is O=C(O)C1C2CCCC2CN1c1snc2ccccc12.
What is the InChIKey of 2-(2,1-benzothiazol-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The InChIKey is KJNXDIIQGPOETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c18-15(19)13-10-6-3-4-9(10)8-17(13)14-11-5-1-2-7-12(11)16-20-14/h1-2,5,7,9-10,13H,3-4,6,8H2,(H,18,19).
What are the key properties of 2-(2,1-benzothiazol-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
2-(2,1-benzothiazol-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 288.37 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,1-benzothiazol-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 102892292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).