3-pyrrolidin-3-yloxy-1,2-benzothiazole 1,1-dioxide

C11H12N2O3S — CID 62348780

IUPAC3-pyrrolidin-3-yloxy-1,2-benzothiazole 1,1-dioxide
SMILESO=S1(=O)N=C(OC2CCNC2)c2ccccc21
InChIInChI=1S/C11H12N2O3S/c14-17(15)10-4-2-1-3-9(10)11(13-17)16-8-5-6-12-7-8/h1-4,8,12H,5-7H2
InChIKeyQPOSEPKBDGYQLQ-UHFFFAOYSA-N
MW252.29 g/mol
LogP0.51
Rot. Bonds1

About 3-pyrrolidin-3-yloxy-1,2-benzothiazole 1,1-dioxide

3-pyrrolidin-3-yloxy-1,2-benzothiazole 1,1-dioxide (PubChem CID 62348780) has the molecular formula C11H12N2O3S and a molecular weight of 252.29 g/mol. Its IUPAC name is 3-pyrrolidin-3-yloxy-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name3-pyrrolidin-3-yloxy-1,2-benzothiazole 1,1-dioxide
PubChem CID62348780
Molecular FormulaC11H12N2O3S
Molecular Weight252.29 g/mol
Exact Mass252.06
IUPAC Name3-pyrrolidin-3-yloxy-1,2-benzothiazole 1,1-dioxide
SMILESO=S1(=O)N=C(OC2CCNC2)c2ccccc21
InChIInChI=1S/C11H12N2O3S/c14-17(15)10-4-2-1-3-9(10)11(13-17)16-8-5-6-12-7-8/h1-4,8,12H,5-7H2
InChIKeyQPOSEPKBDGYQLQ-UHFFFAOYSA-N
XLogP0.51
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-pyrrolidin-3-yloxy-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 3-pyrrolidin-3-yloxy-1,2-benzothiazole 1,1-dioxide (CID 62348780) is 3-pyrrolidin-3-yloxy-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 3-pyrrolidin-3-yloxy-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 3-pyrrolidin-3-yloxy-1,2-benzothiazole 1,1-dioxide is O=S1(=O)N=C(OC2CCNC2)c2ccccc21.
What is the InChIKey of 3-pyrrolidin-3-yloxy-1,2-benzothiazole 1,1-dioxide?
The InChIKey is QPOSEPKBDGYQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S/c14-17(15)10-4-2-1-3-9(10)11(13-17)16-8-5-6-12-7-8/h1-4,8,12H,5-7H2.
What are the key properties of 3-pyrrolidin-3-yloxy-1,2-benzothiazole 1,1-dioxide?
3-pyrrolidin-3-yloxy-1,2-benzothiazole 1,1-dioxide has a molecular weight of 252.29 g/mol, XLogP of 0.51, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrolidin-3-yloxy-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 62348780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).