3-(2,5-dihydro-1H-pyrrol-3-yl)-1,2-benzothiazole

C11H10N2S — CID 171510226

IUPAC3-(2,5-dihydro-1H-pyrrol-3-yl)-1,2-benzothiazole
SMILESC1=C(c2nsc3ccccc23)CNC1
InChIInChI=1S/C11H10N2S/c1-2-4-10-9(3-1)11(13-14-10)8-5-6-12-7-8/h1-5,12H,6-7H2
InChIKeyJDPSVHBYHXLMNU-UHFFFAOYSA-N
MW202.28 g/mol
LogP2.28
Rot. Bonds1

About 3-(2,5-dihydro-1H-pyrrol-3-yl)-1,2-benzothiazole

3-(2,5-dihydro-1H-pyrrol-3-yl)-1,2-benzothiazole (PubChem CID 171510226) has the molecular formula C11H10N2S and a molecular weight of 202.28 g/mol. Its IUPAC name is 3-(2,5-dihydro-1H-pyrrol-3-yl)-1,2-benzothiazole.

Molecular Properties

Compound Name3-(2,5-dihydro-1H-pyrrol-3-yl)-1,2-benzothiazole
PubChem CID171510226
Molecular FormulaC11H10N2S
Molecular Weight202.28 g/mol
Exact Mass202.06
IUPAC Name3-(2,5-dihydro-1H-pyrrol-3-yl)-1,2-benzothiazole
SMILESC1=C(c2nsc3ccccc23)CNC1
InChIInChI=1S/C11H10N2S/c1-2-4-10-9(3-1)11(13-14-10)8-5-6-12-7-8/h1-5,12H,6-7H2
InChIKeyJDPSVHBYHXLMNU-UHFFFAOYSA-N
XLogP2.28
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dihydro-1H-pyrrol-3-yl)-1,2-benzothiazole?
The IUPAC name of 3-(2,5-dihydro-1H-pyrrol-3-yl)-1,2-benzothiazole (CID 171510226) is 3-(2,5-dihydro-1H-pyrrol-3-yl)-1,2-benzothiazole.
What is the SMILES notation for 3-(2,5-dihydro-1H-pyrrol-3-yl)-1,2-benzothiazole?
The canonical SMILES for 3-(2,5-dihydro-1H-pyrrol-3-yl)-1,2-benzothiazole is C1=C(c2nsc3ccccc23)CNC1.
What is the InChIKey of 3-(2,5-dihydro-1H-pyrrol-3-yl)-1,2-benzothiazole?
The InChIKey is JDPSVHBYHXLMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2S/c1-2-4-10-9(3-1)11(13-14-10)8-5-6-12-7-8/h1-5,12H,6-7H2.
What are the key properties of 3-(2,5-dihydro-1H-pyrrol-3-yl)-1,2-benzothiazole?
3-(2,5-dihydro-1H-pyrrol-3-yl)-1,2-benzothiazole has a molecular weight of 202.28 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dihydro-1H-pyrrol-3-yl)-1,2-benzothiazole is sourced from PubChem (CID 171510226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).