2-(pyrrolidin-2-ylmethyl)-1,3-benzothiazole

C12H14N2S — CID 61370741

IUPAC2-(pyrrolidin-2-ylmethyl)-1,3-benzothiazole
SMILESc1ccc2sc(CC3CCCN3)nc2c1
InChIInChI=1S/C12H14N2S/c1-2-6-11-10(5-1)14-12(15-11)8-9-4-3-7-13-9/h1-2,5-6,9,13H,3-4,7-8H2
InChIKeyQHRHBNUJNNXZDC-UHFFFAOYSA-N
MW218.32 g/mol
LogP2.59
Rot. Bonds2

About 2-(pyrrolidin-2-ylmethyl)-1,3-benzothiazole

2-(pyrrolidin-2-ylmethyl)-1,3-benzothiazole (PubChem CID 61370741) has the molecular formula C12H14N2S and a molecular weight of 218.32 g/mol. Its IUPAC name is 2-(pyrrolidin-2-ylmethyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(pyrrolidin-2-ylmethyl)-1,3-benzothiazole
PubChem CID61370741
Molecular FormulaC12H14N2S
Molecular Weight218.32 g/mol
Exact Mass218.09
IUPAC Name2-(pyrrolidin-2-ylmethyl)-1,3-benzothiazole
SMILESc1ccc2sc(CC3CCCN3)nc2c1
InChIInChI=1S/C12H14N2S/c1-2-6-11-10(5-1)14-12(15-11)8-9-4-3-7-13-9/h1-2,5-6,9,13H,3-4,7-8H2
InChIKeyQHRHBNUJNNXZDC-UHFFFAOYSA-N
XLogP2.59
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-methoxy-2-(pyrrolidin-2-ylmethyl)-1,3-benzothiazole
CID 79511727
2-[(S)-[(2S)-pyrrolidin-2-yl]methylsulfinyl]-1,3-benzothiazole
CID 97166293
4-bromo-2-(piperidin-2-ylmethyl)-1,3-benzothiazole
CID 84645389
4-chloro-2-(piperidin-2-ylmethyl)-1,3-benzothiazole
CID 84640324
N-(1,3-benzothiazol-2-ylmethyl)-N-(piperidin-2-ylmethyl)propan-1-amine
CID 106635789
2-(piperidin-2-ylmethoxy)-1,3-benzothiazole;hydrochloride
CID 71636954
(2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methylpyrrolidine-2-carboxamide
CID 103813341
2-(azepan-2-yl)-1-(1,3-benzothiazol-2-yl)ethanone
CID 79537658
4-phenyl-5-propan-2-yl-2-(pyrrolidin-2-ylmethyl)-1,3-thiazole
CID 62540204
N-(1,3-benzothiazol-2-ylmethyl)-2-pyrrolidin-2-ylcyclopentan-1-amine
CID 79536095
(2S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methylpyrrolidine-2-carboxamide;dihydrochloride
CID 119835338
2-(2-piperidin-2-ylethoxy)-1,3-benzothiazole;hydrochloride
CID 71636566

Frequently Asked Questions

What is the IUPAC name of 2-(pyrrolidin-2-ylmethyl)-1,3-benzothiazole?
The IUPAC name of 2-(pyrrolidin-2-ylmethyl)-1,3-benzothiazole (CID 61370741) is 2-(pyrrolidin-2-ylmethyl)-1,3-benzothiazole.
What is the SMILES notation for 2-(pyrrolidin-2-ylmethyl)-1,3-benzothiazole?
The canonical SMILES for 2-(pyrrolidin-2-ylmethyl)-1,3-benzothiazole is c1ccc2sc(CC3CCCN3)nc2c1.
What is the InChIKey of 2-(pyrrolidin-2-ylmethyl)-1,3-benzothiazole?
The InChIKey is QHRHBNUJNNXZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2S/c1-2-6-11-10(5-1)14-12(15-11)8-9-4-3-7-13-9/h1-2,5-6,9,13H,3-4,7-8H2.
What are the key properties of 2-(pyrrolidin-2-ylmethyl)-1,3-benzothiazole?
2-(pyrrolidin-2-ylmethyl)-1,3-benzothiazole has a molecular weight of 218.32 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyrrolidin-2-ylmethyl)-1,3-benzothiazole is sourced from PubChem (CID 61370741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).