1-(1,2-benzothiazol-3-yl)piperazine-2-carboxylic acid

C12H13N3O2S — CID 71646320

IUPAC1-(1,2-benzothiazol-3-yl)piperazine-2-carboxylic acid
SMILESO=C(O)C1CNCCN1c1nsc2ccccc12
InChIInChI=1S/C12H13N3O2S/c16-12(17)9-7-13-5-6-15(9)11-8-3-1-2-4-10(8)18-14-11/h1-4,9,13H,5-7H2,(H,16,17)
InChIKeyCLUVGVQUKAXMGV-UHFFFAOYSA-N
MW263.32 g/mol
LogP1.16
Rot. Bonds2

About 1-(1,2-benzothiazol-3-yl)piperazine-2-carboxylic acid

1-(1,2-benzothiazol-3-yl)piperazine-2-carboxylic acid (PubChem CID 71646320) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 1-(1,2-benzothiazol-3-yl)piperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-(1,2-benzothiazol-3-yl)piperazine-2-carboxylic acid
PubChem CID71646320
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name1-(1,2-benzothiazol-3-yl)piperazine-2-carboxylic acid
SMILESO=C(O)C1CNCCN1c1nsc2ccccc12
InChIInChI=1S/C12H13N3O2S/c16-12(17)9-7-13-5-6-15(9)11-8-3-1-2-4-10(8)18-14-11/h1-4,9,13H,5-7H2,(H,16,17)
InChIKeyCLUVGVQUKAXMGV-UHFFFAOYSA-N
XLogP1.16
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2-benzothiazol-3-yl)piperazine-2-carboxylic acid?
The IUPAC name of 1-(1,2-benzothiazol-3-yl)piperazine-2-carboxylic acid (CID 71646320) is 1-(1,2-benzothiazol-3-yl)piperazine-2-carboxylic acid.
What is the SMILES notation for 1-(1,2-benzothiazol-3-yl)piperazine-2-carboxylic acid?
The canonical SMILES for 1-(1,2-benzothiazol-3-yl)piperazine-2-carboxylic acid is O=C(O)C1CNCCN1c1nsc2ccccc12.
What is the InChIKey of 1-(1,2-benzothiazol-3-yl)piperazine-2-carboxylic acid?
The InChIKey is CLUVGVQUKAXMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c16-12(17)9-7-13-5-6-15(9)11-8-3-1-2-4-10(8)18-14-11/h1-4,9,13H,5-7H2,(H,16,17).
What are the key properties of 1-(1,2-benzothiazol-3-yl)piperazine-2-carboxylic acid?
1-(1,2-benzothiazol-3-yl)piperazine-2-carboxylic acid has a molecular weight of 263.32 g/mol, XLogP of 1.16, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-benzothiazol-3-yl)piperazine-2-carboxylic acid is sourced from PubChem (CID 71646320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).