1-(1,2,3-benzothiadiazol-5-yl)cyclopentane-1-carboxylic acid

C12H12N2O2S — CID 117373674

IUPAC1-(1,2,3-benzothiadiazol-5-yl)cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc3snnc3c2)CCCC1
InChIInChI=1S/C12H12N2O2S/c15-11(16)12(5-1-2-6-12)8-3-4-10-9(7-8)13-14-17-10/h3-4,7H,1-2,5-6H2,(H,15,16)
InChIKeyGSCDMCYHBXDFIE-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.59
Rot. Bonds2

About 1-(1,2,3-benzothiadiazol-5-yl)cyclopentane-1-carboxylic acid

1-(1,2,3-benzothiadiazol-5-yl)cyclopentane-1-carboxylic acid (PubChem CID 117373674) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 1-(1,2,3-benzothiadiazol-5-yl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-(1,2,3-benzothiadiazol-5-yl)cyclopentane-1-carboxylic acid
PubChem CID117373674
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name1-(1,2,3-benzothiadiazol-5-yl)cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc3snnc3c2)CCCC1
InChIInChI=1S/C12H12N2O2S/c15-11(16)12(5-1-2-6-12)8-3-4-10-9(7-8)13-14-17-10/h3-4,7H,1-2,5-6H2,(H,15,16)
InChIKeyGSCDMCYHBXDFIE-UHFFFAOYSA-N
XLogP2.59
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3-benzothiadiazol-5-yl)cyclopentane-1-carboxylic acid?
The IUPAC name of 1-(1,2,3-benzothiadiazol-5-yl)cyclopentane-1-carboxylic acid (CID 117373674) is 1-(1,2,3-benzothiadiazol-5-yl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-(1,2,3-benzothiadiazol-5-yl)cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-(1,2,3-benzothiadiazol-5-yl)cyclopentane-1-carboxylic acid is O=C(O)C1(c2ccc3snnc3c2)CCCC1.
What is the InChIKey of 1-(1,2,3-benzothiadiazol-5-yl)cyclopentane-1-carboxylic acid?
The InChIKey is GSCDMCYHBXDFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c15-11(16)12(5-1-2-6-12)8-3-4-10-9(7-8)13-14-17-10/h3-4,7H,1-2,5-6H2,(H,15,16).
What are the key properties of 1-(1,2,3-benzothiadiazol-5-yl)cyclopentane-1-carboxylic acid?
1-(1,2,3-benzothiadiazol-5-yl)cyclopentane-1-carboxylic acid has a molecular weight of 248.31 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3-benzothiadiazol-5-yl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 117373674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).