6-methoxy-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazole

C17H17N3OS — CID 24804401

IUPAC6-methoxy-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazole
SMILESCOc1ccc2nc(-c3ccc(N4CCCC4)nc3)sc2c1
InChIInChI=1S/C17H17N3OS/c1-21-13-5-6-14-15(10-13)22-17(19-14)12-4-7-16(18-11-12)20-8-2-3-9-20/h4-7,10-11H,2-3,8-9H2,1H3
InChIKeyCCWAHOIDUMRKGR-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.97
Rot. Bonds3

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

6-methoxy-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazole (PubChem CID 24804401) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is 6-methoxy-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazole.

Molecular Properties

Compound Name6-methoxy-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazole
PubChem CID24804401
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name6-methoxy-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazole
SMILESCOc1ccc2nc(-c3ccc(N4CCCC4)nc3)sc2c1
InChIInChI=1S/C17H17N3OS/c1-21-13-5-6-14-15(10-13)22-17(19-14)12-4-7-16(18-11-12)20-8-2-3-9-20/h4-7,10-11H,2-3,8-9H2,1H3
InChIKeyCCWAHOIDUMRKGR-UHFFFAOYSA-N
XLogP3.97
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazole?
The IUPAC name of 6-methoxy-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazole (CID 24804401) is 6-methoxy-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazole.
What is the SMILES notation for 6-methoxy-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazole?
The canonical SMILES for 6-methoxy-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazole is COc1ccc2nc(-c3ccc(N4CCCC4)nc3)sc2c1.
What is the InChIKey of 6-methoxy-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazole?
The InChIKey is CCWAHOIDUMRKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-21-13-5-6-14-15(10-13)22-17(19-14)12-4-7-16(18-11-12)20-8-2-3-9-20/h4-7,10-11H,2-3,8-9H2,1H3.
What are the key properties of 6-methoxy-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazole?
6-methoxy-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazole has a molecular weight of 311.41 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazole is sourced from PubChem (CID 24804401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).