3-(7-chloro-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid

C13H12ClNO2S — CID 103551581

IUPAC3-(7-chloro-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid
SMILESO=C(O)C1CCC(c2nc3cccc(Cl)c3s2)C1
InChIInChI=1S/C13H12ClNO2S/c14-9-2-1-3-10-11(9)18-12(15-10)7-4-5-8(6-7)13(16)17/h1-3,7-8H,4-6H2,(H,16,17)
InChIKeyZHQSHCANSYZTIO-UHFFFAOYSA-N
MW281.76 g/mol
LogP3.92
Rot. Bonds2

About 3-(7-chloro-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid

3-(7-chloro-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid (PubChem CID 103551581) has the molecular formula C13H12ClNO2S and a molecular weight of 281.76 g/mol. Its IUPAC name is 3-(7-chloro-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-(7-chloro-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid
PubChem CID103551581
Molecular FormulaC13H12ClNO2S
Molecular Weight281.76 g/mol
Exact Mass281.03
IUPAC Name3-(7-chloro-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid
SMILESO=C(O)C1CCC(c2nc3cccc(Cl)c3s2)C1
InChIInChI=1S/C13H12ClNO2S/c14-9-2-1-3-10-11(9)18-12(15-10)7-4-5-8(6-7)13(16)17/h1-3,7-8H,4-6H2,(H,16,17)
InChIKeyZHQSHCANSYZTIO-UHFFFAOYSA-N
XLogP3.92
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.76
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(7-chloro-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid?
The IUPAC name of 3-(7-chloro-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid (CID 103551581) is 3-(7-chloro-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-(7-chloro-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-(7-chloro-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid is O=C(O)C1CCC(c2nc3cccc(Cl)c3s2)C1.
What is the InChIKey of 3-(7-chloro-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid?
The InChIKey is ZHQSHCANSYZTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO2S/c14-9-2-1-3-10-11(9)18-12(15-10)7-4-5-8(6-7)13(16)17/h1-3,7-8H,4-6H2,(H,16,17).
What are the key properties of 3-(7-chloro-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid?
3-(7-chloro-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid has a molecular weight of 281.76 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-chloro-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 103551581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).