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

C12H14N2OS — CID 62372647

IUPAC2-(pyrrolidin-3-ylmethoxy)-1,3-benzothiazole
SMILESc1ccc2sc(OCC3CCNC3)nc2c1
InChIInChI=1S/C12H14N2OS/c1-2-4-11-10(3-1)14-12(16-11)15-8-9-5-6-13-7-9/h1-4,9,13H,5-8H2
InChIKeyXEIKZOTUDNNWBW-UHFFFAOYSA-N
MW234.32 g/mol
LogP2.28
Rot. Bonds3

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

2-(pyrrolidin-3-ylmethoxy)-1,3-benzothiazole (PubChem CID 62372647) has the molecular formula C12H14N2OS and a molecular weight of 234.32 g/mol. Its IUPAC name is 2-(pyrrolidin-3-ylmethoxy)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(pyrrolidin-3-ylmethoxy)-1,3-benzothiazole
PubChem CID62372647
Molecular FormulaC12H14N2OS
Molecular Weight234.32 g/mol
Exact Mass234.08
IUPAC Name2-(pyrrolidin-3-ylmethoxy)-1,3-benzothiazole
SMILESc1ccc2sc(OCC3CCNC3)nc2c1
InChIInChI=1S/C12H14N2OS/c1-2-4-11-10(3-1)14-12(16-11)15-8-9-5-6-13-7-9/h1-4,9,13H,5-8H2
InChIKeyXEIKZOTUDNNWBW-UHFFFAOYSA-N
XLogP2.28
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-nitro-2-(pyrrolidin-3-ylmethoxy)-1,3-benzothiazole
CID 71635992
2-[(3S,4S)-3-ethoxypiperidin-4-yl]oxy-1,3-benzothiazole
CID 156527432
2-(piperidin-2-ylmethoxy)-1,3-benzothiazole;hydrochloride
CID 71636954
N-methyl-N-(pyrrolidin-3-ylmethyl)-1,3-benzothiazol-2-amine
CID 71642311
2-(2-pyrrolidin-3-ylethoxymethyl)-1,3-benzothiazole
CID 114795968
2-methoxy-3-(pyrrolidin-3-ylmethoxy)quinoxaline
CID 71643111
2-methoxy-3-[[(3S)-pyrrolidin-3-yl]methoxy]quinoxaline
CID 97164916
2-[(S)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]-1,3-benzothiazole
CID 97166415
2-(pyrrolidin-3-ylmethoxy)pyridine
CID 62371943
(3R)-3-(phenoxymethyl)pyrrolidine
CID 26192487
2-(pyrrolidin-3-ylmethoxy)quinoline-4-carboxamide
CID 63886225
4-(pyrrolidin-3-ylmethoxy)-2H-benzotriazole
CID 84683758

Frequently Asked Questions

What is the IUPAC name of 2-(pyrrolidin-3-ylmethoxy)-1,3-benzothiazole?
The IUPAC name of 2-(pyrrolidin-3-ylmethoxy)-1,3-benzothiazole (CID 62372647) is 2-(pyrrolidin-3-ylmethoxy)-1,3-benzothiazole.
What is the SMILES notation for 2-(pyrrolidin-3-ylmethoxy)-1,3-benzothiazole?
The canonical SMILES for 2-(pyrrolidin-3-ylmethoxy)-1,3-benzothiazole is c1ccc2sc(OCC3CCNC3)nc2c1.
What is the InChIKey of 2-(pyrrolidin-3-ylmethoxy)-1,3-benzothiazole?
The InChIKey is XEIKZOTUDNNWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS/c1-2-4-11-10(3-1)14-12(16-11)15-8-9-5-6-13-7-9/h1-4,9,13H,5-8H2.
What are the key properties of 2-(pyrrolidin-3-ylmethoxy)-1,3-benzothiazole?
2-(pyrrolidin-3-ylmethoxy)-1,3-benzothiazole has a molecular weight of 234.32 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyrrolidin-3-ylmethoxy)-1,3-benzothiazole is sourced from PubChem (CID 62372647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).