3-(6-bromo-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid

C13H12BrNO2S — CID 103551587

IUPAC3-(6-bromo-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid
SMILESO=C(O)C1CCC(c2nc3ccc(Br)cc3s2)C1
InChIInChI=1S/C13H12BrNO2S/c14-9-3-4-10-11(6-9)18-12(15-10)7-1-2-8(5-7)13(16)17/h3-4,6-8H,1-2,5H2,(H,16,17)
InChIKeyCNZFSESYKRPIJA-UHFFFAOYSA-N
MW326.22 g/mol
LogP4.03
Rot. Bonds2

About 3-(6-bromo-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid

3-(6-bromo-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid (PubChem CID 103551587) has the molecular formula C13H12BrNO2S and a molecular weight of 326.22 g/mol. Its IUPAC name is 3-(6-bromo-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-(6-bromo-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid
PubChem CID103551587
Molecular FormulaC13H12BrNO2S
Molecular Weight326.22 g/mol
Exact Mass324.98
IUPAC Name3-(6-bromo-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid
SMILESO=C(O)C1CCC(c2nc3ccc(Br)cc3s2)C1
InChIInChI=1S/C13H12BrNO2S/c14-9-3-4-10-11(6-9)18-12(15-10)7-1-2-8(5-7)13(16)17/h3-4,6-8H,1-2,5H2,(H,16,17)
InChIKeyCNZFSESYKRPIJA-UHFFFAOYSA-N
XLogP4.03
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid?
The IUPAC name of 3-(6-bromo-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid (CID 103551587) is 3-(6-bromo-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-(6-bromo-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-(6-bromo-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid is O=C(O)C1CCC(c2nc3ccc(Br)cc3s2)C1.
What is the InChIKey of 3-(6-bromo-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid?
The InChIKey is CNZFSESYKRPIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO2S/c14-9-3-4-10-11(6-9)18-12(15-10)7-1-2-8(5-7)13(16)17/h3-4,6-8H,1-2,5H2,(H,16,17).
What are the key properties of 3-(6-bromo-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid?
3-(6-bromo-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid has a molecular weight of 326.22 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 103551587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).