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

C12H14N2OS — CID 84697866

IUPAC5-(pyrrolidin-3-ylmethoxy)-1,2-benzothiazole
SMILESc1cc2sncc2cc1OCC1CCNC1
InChIInChI=1S/C12H14N2OS/c1-2-12-10(7-14-16-12)5-11(1)15-8-9-3-4-13-6-9/h1-2,5,7,9,13H,3-4,6,8H2
InChIKeyRWTUUYBWWGWDRZ-UHFFFAOYSA-N
MW234.32 g/mol
LogP2.28
Rot. Bonds3

About 5-(pyrrolidin-3-ylmethoxy)-1,2-benzothiazole

5-(pyrrolidin-3-ylmethoxy)-1,2-benzothiazole (PubChem CID 84697866) has the molecular formula C12H14N2OS and a molecular weight of 234.32 g/mol. Its IUPAC name is 5-(pyrrolidin-3-ylmethoxy)-1,2-benzothiazole.

Molecular Properties

Compound Name5-(pyrrolidin-3-ylmethoxy)-1,2-benzothiazole
PubChem CID84697866
Molecular FormulaC12H14N2OS
Molecular Weight234.32 g/mol
Exact Mass234.08
IUPAC Name5-(pyrrolidin-3-ylmethoxy)-1,2-benzothiazole
SMILESc1cc2sncc2cc1OCC1CCNC1
InChIInChI=1S/C12H14N2OS/c1-2-12-10(7-14-16-12)5-11(1)15-8-9-3-4-13-6-9/h1-2,5,7,9,13H,3-4,6,8H2
InChIKeyRWTUUYBWWGWDRZ-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-pyrrolidin-3-yloxy-1,2-benzothiazole
CID 84685930
5-(pyrrolidin-3-ylmethoxy)-1,2-benzoxazole
CID 84683617
(3S)-3-[(3,4-dimethylphenoxy)methyl]pyrrolidine
CID 86321220
(3R)-3-[(3,4-difluorophenoxy)methyl]pyrrolidine
CID 86317833
3-[(4-ethoxyphenoxy)methyl]pyrrolidine;hydrochloride
CID 56830321
(3R)-3-(naphthalen-2-yloxymethyl)piperidine
CID 26190858
(3S)-3-(naphthalen-2-yloxymethyl)piperidine
CID 26190856
(3R)-3-[(4-ethoxyphenoxy)methyl]pyrrolidine
CID 86321325
5-(piperidin-3-ylmethoxy)-1H-indazole
CID 117051742
(3R)-3-(phenoxymethyl)pyrrolidine
CID 26192487
(3S)-3-[(3-ethylphenoxy)methyl]pyrrolidine;hydrochloride
CID 165429467
3-[(3-bromophenoxy)methyl]pyrrolidine
CID 56830201

Frequently Asked Questions

What is the IUPAC name of 5-(pyrrolidin-3-ylmethoxy)-1,2-benzothiazole?
The IUPAC name of 5-(pyrrolidin-3-ylmethoxy)-1,2-benzothiazole (CID 84697866) is 5-(pyrrolidin-3-ylmethoxy)-1,2-benzothiazole.
What is the SMILES notation for 5-(pyrrolidin-3-ylmethoxy)-1,2-benzothiazole?
The canonical SMILES for 5-(pyrrolidin-3-ylmethoxy)-1,2-benzothiazole is c1cc2sncc2cc1OCC1CCNC1.
What is the InChIKey of 5-(pyrrolidin-3-ylmethoxy)-1,2-benzothiazole?
The InChIKey is RWTUUYBWWGWDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS/c1-2-12-10(7-14-16-12)5-11(1)15-8-9-3-4-13-6-9/h1-2,5,7,9,13H,3-4,6,8H2.
What are the key properties of 5-(pyrrolidin-3-ylmethoxy)-1,2-benzothiazole?
5-(pyrrolidin-3-ylmethoxy)-1,2-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 5-(pyrrolidin-3-ylmethoxy)-1,2-benzothiazole is sourced from PubChem (CID 84697866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).