2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazole-6-carboxylic acid

C14H16N2O2S — CID 107470149

IUPAC2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(CCN3CCCC3)sc2c1
InChIInChI=1S/C14H16N2O2S/c17-14(18)10-3-4-11-12(9-10)19-13(15-11)5-8-16-6-1-2-7-16/h3-4,9H,1-2,5-8H2,(H,17,18)
InChIKeyBAQWDWBICPWLDE-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.63
Rot. Bonds4

About 2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazole-6-carboxylic acid

2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazole-6-carboxylic acid (PubChem CID 107470149) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazole-6-carboxylic acid
PubChem CID107470149
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(CCN3CCCC3)sc2c1
InChIInChI=1S/C14H16N2O2S/c17-14(18)10-3-4-11-12(9-10)19-13(15-11)5-8-16-6-1-2-7-16/h3-4,9H,1-2,5-8H2,(H,17,18)
InChIKeyBAQWDWBICPWLDE-UHFFFAOYSA-N
XLogP2.63
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,3,3-trifluoropropyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470364
2-pyrrolidin-1-yl-1,3-benzothiazole-6-carboxylic acid
CID 53212651
2-[2-(furan-2-yl)ethyl]-1,3-benzothiazole-6-carboxylic acid
CID 107470275
5-chloro-2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazole
CID 164753506
2-[2-(2,2-difluoroethoxy)ethyl]-1,3-benzothiazole-6-carboxylic acid
CID 107470187
2-(3-thiophen-2-ylpropyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470174
2-(2-methoxy-2-methylpropyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470380
2-pyrrol-1-yl-1,3-benzothiazole-6-carboxylic acid
CID 2728386
2-(2-pyrrolidin-1-ylethyl)benzotriazole-5-carboxylic acid
CID 83968734
2-(2-pyrrolidin-1-ylethyl)-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylic acid
CID 117135584
2-[(2,5-dimethylphenyl)methyl]-1,3-benzothiazole-6-carboxylic acid
CID 107470208
2-chloro-1,3-benzothiazole-6-carboxylic acid;hydrochloride
CID 70181795

Frequently Asked Questions

What is the IUPAC name of 2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazole-6-carboxylic acid (CID 107470149) is 2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazole-6-carboxylic acid is O=C(O)c1ccc2nc(CCN3CCCC3)sc2c1.
What is the InChIKey of 2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is BAQWDWBICPWLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c17-14(18)10-3-4-11-12(9-10)19-13(15-11)5-8-16-6-1-2-7-16/h3-4,9H,1-2,5-8H2,(H,17,18).
What are the key properties of 2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazole-6-carboxylic acid?
2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 276.36 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 107470149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).