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

C13H14N2O2S — CID 66356337

IUPAC1-(2,1-benzothiazol-3-yl)-2-methylpyrrolidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCN1c1snc2ccccc12
InChIInChI=1S/C13H14N2O2S/c1-13(12(16)17)7-4-8-15(13)11-9-5-2-3-6-10(9)14-18-11/h2-3,5-6H,4,7-8H2,1H3,(H,16,17)
InChIKeyDALPDGGJVAFRIY-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.74
Rot. Bonds2

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

1-(2,1-benzothiazol-3-yl)-2-methylpyrrolidine-2-carboxylic acid (PubChem CID 66356337) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 1-(2,1-benzothiazol-3-yl)-2-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2,1-benzothiazol-3-yl)-2-methylpyrrolidine-2-carboxylic acid
PubChem CID66356337
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name1-(2,1-benzothiazol-3-yl)-2-methylpyrrolidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCN1c1snc2ccccc12
InChIInChI=1S/C13H14N2O2S/c1-13(12(16)17)7-4-8-15(13)11-9-5-2-3-6-10(9)14-18-11/h2-3,5-6H,4,7-8H2,1H3,(H,16,17)
InChIKeyDALPDGGJVAFRIY-UHFFFAOYSA-N
XLogP2.74
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,1-benzothiazol-3-yl)-2-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(2,1-benzothiazol-3-yl)-2-methylpyrrolidine-2-carboxylic acid (CID 66356337) is 1-(2,1-benzothiazol-3-yl)-2-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(2,1-benzothiazol-3-yl)-2-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(2,1-benzothiazol-3-yl)-2-methylpyrrolidine-2-carboxylic acid is CC1(C(=O)O)CCCN1c1snc2ccccc12.
What is the InChIKey of 1-(2,1-benzothiazol-3-yl)-2-methylpyrrolidine-2-carboxylic acid?
The InChIKey is DALPDGGJVAFRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-13(12(16)17)7-4-8-15(13)11-9-5-2-3-6-10(9)14-18-11/h2-3,5-6H,4,7-8H2,1H3,(H,16,17).
What are the key properties of 1-(2,1-benzothiazol-3-yl)-2-methylpyrrolidine-2-carboxylic acid?
1-(2,1-benzothiazol-3-yl)-2-methylpyrrolidine-2-carboxylic acid has a molecular weight of 262.33 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,1-benzothiazol-3-yl)-2-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 66356337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).