3-pyrrolidin-1-yl-1,2-benzothiazole

C11H12N2S — CID 11074496

IUPAC3-pyrrolidin-1-yl-1,2-benzothiazole
SMILESc1ccc2c(N3CCCC3)nsc2c1
InChIInChI=1S/C11H12N2S/c1-2-6-10-9(5-1)11(12-14-10)13-7-3-4-8-13/h1-2,5-6H,3-4,7-8H2
InChIKeyBGMOLTYPPZMUKV-UHFFFAOYSA-N
MW204.30 g/mol
LogP2.90
Rot. Bonds1

About 3-pyrrolidin-1-yl-1,2-benzothiazole

3-pyrrolidin-1-yl-1,2-benzothiazole (PubChem CID 11074496) has the molecular formula C11H12N2S and a molecular weight of 204.30 g/mol. Its IUPAC name is 3-pyrrolidin-1-yl-1,2-benzothiazole.

Molecular Properties

Compound Name3-pyrrolidin-1-yl-1,2-benzothiazole
PubChem CID11074496
Molecular FormulaC11H12N2S
Molecular Weight204.30 g/mol
Exact Mass204.07
IUPAC Name3-pyrrolidin-1-yl-1,2-benzothiazole
SMILESc1ccc2c(N3CCCC3)nsc2c1
InChIInChI=1S/C11H12N2S/c1-2-6-10-9(5-1)11(12-14-10)13-7-3-4-8-13/h1-2,5-6H,3-4,7-8H2
InChIKeyBGMOLTYPPZMUKV-UHFFFAOYSA-N
XLogP2.90
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.30
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-piperazin-4-ium-1-yl-1,2-benzothiazole
CID 7020932
1-(1,2-benzothiazol-3-yl)piperidin-4-ol
CID 66570294
3-(4-tert-butylpiperazin-1-yl)-1,2-benzothiazole
CID 59648088
2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 155974342
[1-(1,2-benzothiazol-3-yl)piperidin-4-yl]methanamine
CID 71644884
2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethanamine
CID 66801585
imidazolidin-2-one;3-piperazin-1-yl-1,2-benzothiazole
CID 68736027
3-piperazin-1-yl-1,2-benzothiazole;sulfuric acid;hydrate
CID 24784011
(3R)-1-(1,2-benzothiazol-3-yl)pyrrolidin-3-amine;hydrochloride
CID 71643811
[1-(1,2-benzothiazol-3-yl)azetidin-3-yl]methanol
CID 71650110
(2R)-1-(1,2-benzothiazol-3-yl)piperidine-2-carboxylic acid
CID 97169146
[(3R)-1-(1,2-benzothiazol-3-yl)pyrrolidin-3-yl]methanol
CID 97169710

Frequently Asked Questions

What is the IUPAC name of 3-pyrrolidin-1-yl-1,2-benzothiazole?
The IUPAC name of 3-pyrrolidin-1-yl-1,2-benzothiazole (CID 11074496) is 3-pyrrolidin-1-yl-1,2-benzothiazole.
What is the SMILES notation for 3-pyrrolidin-1-yl-1,2-benzothiazole?
The canonical SMILES for 3-pyrrolidin-1-yl-1,2-benzothiazole is c1ccc2c(N3CCCC3)nsc2c1.
What is the InChIKey of 3-pyrrolidin-1-yl-1,2-benzothiazole?
The InChIKey is BGMOLTYPPZMUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2S/c1-2-6-10-9(5-1)11(12-14-10)13-7-3-4-8-13/h1-2,5-6H,3-4,7-8H2.
What are the key properties of 3-pyrrolidin-1-yl-1,2-benzothiazole?
3-pyrrolidin-1-yl-1,2-benzothiazole has a molecular weight of 204.30 g/mol, XLogP of 2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrolidin-1-yl-1,2-benzothiazole is sourced from PubChem (CID 11074496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).