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

C13H13BrN2O2S — CID 56724813

IUPAC1-(6-bromo-1,3-benzothiazol-2-yl)piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1c1nc2ccc(Br)cc2s1
InChIInChI=1S/C13H13BrN2O2S/c14-8-4-5-9-11(7-8)19-13(15-9)16-6-2-1-3-10(16)12(17)18/h4-5,7,10H,1-3,6H2,(H,17,18)
InChIKeyZGDVPVAYKXQSKR-UHFFFAOYSA-N
MW341.23 g/mol
LogP3.50
Rot. Bonds2

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

1-(6-bromo-1,3-benzothiazol-2-yl)piperidine-2-carboxylic acid (PubChem CID 56724813) has the molecular formula C13H13BrN2O2S and a molecular weight of 341.23 g/mol. Its IUPAC name is 1-(6-bromo-1,3-benzothiazol-2-yl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(6-bromo-1,3-benzothiazol-2-yl)piperidine-2-carboxylic acid
PubChem CID56724813
Molecular FormulaC13H13BrN2O2S
Molecular Weight341.23 g/mol
Exact Mass339.99
IUPAC Name1-(6-bromo-1,3-benzothiazol-2-yl)piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1c1nc2ccc(Br)cc2s1
InChIInChI=1S/C13H13BrN2O2S/c14-8-4-5-9-11(7-8)19-13(15-9)16-6-2-1-3-10(16)12(17)18/h4-5,7,10H,1-3,6H2,(H,17,18)
InChIKeyZGDVPVAYKXQSKR-UHFFFAOYSA-N
XLogP3.50
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.23
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-1,3-benzothiazol-2-yl)piperidine-2-carboxylic acid?
The IUPAC name of 1-(6-bromo-1,3-benzothiazol-2-yl)piperidine-2-carboxylic acid (CID 56724813) is 1-(6-bromo-1,3-benzothiazol-2-yl)piperidine-2-carboxylic acid.
What is the SMILES notation for 1-(6-bromo-1,3-benzothiazol-2-yl)piperidine-2-carboxylic acid?
The canonical SMILES for 1-(6-bromo-1,3-benzothiazol-2-yl)piperidine-2-carboxylic acid is O=C(O)C1CCCCN1c1nc2ccc(Br)cc2s1.
What is the InChIKey of 1-(6-bromo-1,3-benzothiazol-2-yl)piperidine-2-carboxylic acid?
The InChIKey is ZGDVPVAYKXQSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2S/c14-8-4-5-9-11(7-8)19-13(15-9)16-6-2-1-3-10(16)12(17)18/h4-5,7,10H,1-3,6H2,(H,17,18).
What are the key properties of 1-(6-bromo-1,3-benzothiazol-2-yl)piperidine-2-carboxylic acid?
1-(6-bromo-1,3-benzothiazol-2-yl)piperidine-2-carboxylic acid has a molecular weight of 341.23 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-1,3-benzothiazol-2-yl)piperidine-2-carboxylic acid is sourced from PubChem (CID 56724813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).