2-pyrrolidin-1-yl-1,3-benzothiazole-6-carboxylic acid

C12H12N2O2S — CID 53212651

IUPAC2-pyrrolidin-1-yl-1,3-benzothiazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(N3CCCC3)sc2c1
InChIInChI=1S/C12H12N2O2S/c15-11(16)8-3-4-9-10(7-8)17-12(13-9)14-5-1-2-6-14/h3-4,7H,1-2,5-6H2,(H,15,16)
InChIKeyCIMLZBLVOODLPJ-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.59
Rot. Bonds2

About 2-pyrrolidin-1-yl-1,3-benzothiazole-6-carboxylic acid

2-pyrrolidin-1-yl-1,3-benzothiazole-6-carboxylic acid (PubChem CID 53212651) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 2-pyrrolidin-1-yl-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-pyrrolidin-1-yl-1,3-benzothiazole-6-carboxylic acid
PubChem CID53212651
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name2-pyrrolidin-1-yl-1,3-benzothiazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(N3CCCC3)sc2c1
InChIInChI=1S/C12H12N2O2S/c15-11(16)8-3-4-9-10(7-8)17-12(13-9)14-5-1-2-6-14/h3-4,7H,1-2,5-6H2,(H,15,16)
InChIKeyCIMLZBLVOODLPJ-UHFFFAOYSA-N
XLogP2.59
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-piperidin-1-yl-N-propan-2-yl-1,3-benzothiazole-6-carboxamide
CID 20889589
2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1,3-benzothiazole-6-carboxylic acid
CID 166127638
2-pyrrol-1-yl-1,3-benzothiazole-6-carboxylic acid
CID 2728386
N-(4-methylphenyl)-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide
CID 46261514
1-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]ethanone
CID 141421140
(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-phenylbenzoate
CID 16873917
6-chloro-2-pyrrolidin-1-yl-1,3-benzothiazole
CID 7110134
1-(2-piperazin-1-yl-1,3-benzothiazol-6-yl)ethanone
CID 153084897
N-(4-methoxyphenyl)-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide
CID 118618781
(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-acetylbenzoate
CID 8611178
2-[(2S,6S)-4-hydroxy-2,6-dimethylpiperidin-1-yl]-1,3-benzothiazole-6-carboxylic acid
CID 175200683
(2-piperidin-1-yl-1,3-benzothiazol-6-yl) 4-bromobenzoate
CID 16873922

Frequently Asked Questions

What is the IUPAC name of 2-pyrrolidin-1-yl-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-pyrrolidin-1-yl-1,3-benzothiazole-6-carboxylic acid (CID 53212651) is 2-pyrrolidin-1-yl-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-pyrrolidin-1-yl-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-pyrrolidin-1-yl-1,3-benzothiazole-6-carboxylic acid is O=C(O)c1ccc2nc(N3CCCC3)sc2c1.
What is the InChIKey of 2-pyrrolidin-1-yl-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is CIMLZBLVOODLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c15-11(16)8-3-4-9-10(7-8)17-12(13-9)14-5-1-2-6-14/h3-4,7H,1-2,5-6H2,(H,15,16).
What are the key properties of 2-pyrrolidin-1-yl-1,3-benzothiazole-6-carboxylic acid?
2-pyrrolidin-1-yl-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 248.31 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-1-yl-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 53212651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).