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

C13H16N2OS — CID 79511727

IUPAC6-methoxy-2-(pyrrolidin-2-ylmethyl)-1,3-benzothiazole
SMILESCOc1ccc2nc(CC3CCCN3)sc2c1
InChIInChI=1S/C13H16N2OS/c1-16-10-4-5-11-12(8-10)17-13(15-11)7-9-3-2-6-14-9/h4-5,8-9,14H,2-3,6-7H2,1H3
InChIKeySPRUXIOLYSBVBW-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.60
Rot. Bonds3

About 6-methoxy-2-(pyrrolidin-2-ylmethyl)-1,3-benzothiazole

6-methoxy-2-(pyrrolidin-2-ylmethyl)-1,3-benzothiazole (PubChem CID 79511727) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 6-methoxy-2-(pyrrolidin-2-ylmethyl)-1,3-benzothiazole.

Molecular Properties

Compound Name6-methoxy-2-(pyrrolidin-2-ylmethyl)-1,3-benzothiazole
PubChem CID79511727
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name6-methoxy-2-(pyrrolidin-2-ylmethyl)-1,3-benzothiazole
SMILESCOc1ccc2nc(CC3CCCN3)sc2c1
InChIInChI=1S/C13H16N2OS/c1-16-10-4-5-11-12(8-10)17-13(15-11)7-9-3-2-6-14-9/h4-5,8-9,14H,2-3,6-7H2,1H3
InChIKeySPRUXIOLYSBVBW-UHFFFAOYSA-N
XLogP2.60
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-(pyrrolidin-2-ylmethyl)-1,3-benzothiazole?
The IUPAC name of 6-methoxy-2-(pyrrolidin-2-ylmethyl)-1,3-benzothiazole (CID 79511727) is 6-methoxy-2-(pyrrolidin-2-ylmethyl)-1,3-benzothiazole.
What is the SMILES notation for 6-methoxy-2-(pyrrolidin-2-ylmethyl)-1,3-benzothiazole?
The canonical SMILES for 6-methoxy-2-(pyrrolidin-2-ylmethyl)-1,3-benzothiazole is COc1ccc2nc(CC3CCCN3)sc2c1.
What is the InChIKey of 6-methoxy-2-(pyrrolidin-2-ylmethyl)-1,3-benzothiazole?
The InChIKey is SPRUXIOLYSBVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-16-10-4-5-11-12(8-10)17-13(15-11)7-9-3-2-6-14-9/h4-5,8-9,14H,2-3,6-7H2,1H3.
What are the key properties of 6-methoxy-2-(pyrrolidin-2-ylmethyl)-1,3-benzothiazole?
6-methoxy-2-(pyrrolidin-2-ylmethyl)-1,3-benzothiazole has a molecular weight of 248.35 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-(pyrrolidin-2-ylmethyl)-1,3-benzothiazole is sourced from PubChem (CID 79511727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).