2-pyrrolidin-2-yl-1,3-benzothiazole

C11H12N2S — CID 3413972

IUPAC2-pyrrolidin-2-yl-1,3-benzothiazole
SMILESc1ccc2sc(C3CCCN3)nc2c1
InChIInChI=1S/C11H12N2S/c1-2-6-10-8(4-1)13-11(14-10)9-5-3-7-12-9/h1-2,4,6,9,12H,3,5,7H2
InChIKeyYTKAWFHOEDFUOP-UHFFFAOYSA-N
MW204.30 g/mol
LogP2.72
Rot. Bonds1

About 2-pyrrolidin-2-yl-1,3-benzothiazole

2-pyrrolidin-2-yl-1,3-benzothiazole (PubChem CID 3413972) has the molecular formula C11H12N2S and a molecular weight of 204.30 g/mol. Its IUPAC name is 2-pyrrolidin-2-yl-1,3-benzothiazole.

Molecular Properties

Compound Name2-pyrrolidin-2-yl-1,3-benzothiazole
PubChem CID3413972
Molecular FormulaC11H12N2S
Molecular Weight204.30 g/mol
Exact Mass204.07
IUPAC Name2-pyrrolidin-2-yl-1,3-benzothiazole
SMILESc1ccc2sc(C3CCCN3)nc2c1
InChIInChI=1S/C11H12N2S/c1-2-6-10-8(4-1)13-11(14-10)9-5-3-7-12-9/h1-2,4,6,9,12H,3,5,7H2
InChIKeyYTKAWFHOEDFUOP-UHFFFAOYSA-N
XLogP2.72
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.30
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-pyrrolidin-2-yl-1,3-benzothiazole?
The IUPAC name of 2-pyrrolidin-2-yl-1,3-benzothiazole (CID 3413972) is 2-pyrrolidin-2-yl-1,3-benzothiazole.
What is the SMILES notation for 2-pyrrolidin-2-yl-1,3-benzothiazole?
The canonical SMILES for 2-pyrrolidin-2-yl-1,3-benzothiazole is c1ccc2sc(C3CCCN3)nc2c1.
What is the InChIKey of 2-pyrrolidin-2-yl-1,3-benzothiazole?
The InChIKey is YTKAWFHOEDFUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2S/c1-2-6-10-8(4-1)13-11(14-10)9-5-3-7-12-9/h1-2,4,6,9,12H,3,5,7H2.
What are the key properties of 2-pyrrolidin-2-yl-1,3-benzothiazole?
2-pyrrolidin-2-yl-1,3-benzothiazole has a molecular weight of 204.30 g/mol, XLogP of 2.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-2-yl-1,3-benzothiazole is sourced from PubChem (CID 3413972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).