1,2,3-benzothiadiazol-5-yl(pyrrolidin-1-yl)methanone

C11H11N3OS — CID 707572

IUPAC1,2,3-benzothiadiazol-5-yl(pyrrolidin-1-yl)methanone
SMILESO=C(c1ccc2snnc2c1)N1CCCC1
InChIInChI=1S/C11H11N3OS/c15-11(14-5-1-2-6-14)8-3-4-10-9(7-8)12-13-16-10/h3-4,7H,1-2,5-6H2
InChIKeyJAPDWRUMEWDSNO-UHFFFAOYSA-N
MW233.30 g/mol
LogP1.93
Rot. Bonds1

About 1,2,3-benzothiadiazol-5-yl(pyrrolidin-1-yl)methanone

1,2,3-benzothiadiazol-5-yl(pyrrolidin-1-yl)methanone (PubChem CID 707572) has the molecular formula C11H11N3OS and a molecular weight of 233.30 g/mol. Its IUPAC name is 1,2,3-benzothiadiazol-5-yl(pyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name1,2,3-benzothiadiazol-5-yl(pyrrolidin-1-yl)methanone
PubChem CID707572
Molecular FormulaC11H11N3OS
Molecular Weight233.30 g/mol
Exact Mass233.06
IUPAC Name1,2,3-benzothiadiazol-5-yl(pyrrolidin-1-yl)methanone
SMILESO=C(c1ccc2snnc2c1)N1CCCC1
InChIInChI=1S/C11H11N3OS/c15-11(14-5-1-2-6-14)8-3-4-10-9(7-8)12-13-16-10/h3-4,7H,1-2,5-6H2
InChIKeyJAPDWRUMEWDSNO-UHFFFAOYSA-N
XLogP1.93
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.30
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,2,3-benzothiadiazol-5-yl(pyrrolidin-1-yl)methanone?
The IUPAC name of 1,2,3-benzothiadiazol-5-yl(pyrrolidin-1-yl)methanone (CID 707572) is 1,2,3-benzothiadiazol-5-yl(pyrrolidin-1-yl)methanone.
What is the SMILES notation for 1,2,3-benzothiadiazol-5-yl(pyrrolidin-1-yl)methanone?
The canonical SMILES for 1,2,3-benzothiadiazol-5-yl(pyrrolidin-1-yl)methanone is O=C(c1ccc2snnc2c1)N1CCCC1.
What is the InChIKey of 1,2,3-benzothiadiazol-5-yl(pyrrolidin-1-yl)methanone?
The InChIKey is JAPDWRUMEWDSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3OS/c15-11(14-5-1-2-6-14)8-3-4-10-9(7-8)12-13-16-10/h3-4,7H,1-2,5-6H2.
What are the key properties of 1,2,3-benzothiadiazol-5-yl(pyrrolidin-1-yl)methanone?
1,2,3-benzothiadiazol-5-yl(pyrrolidin-1-yl)methanone has a molecular weight of 233.30 g/mol, XLogP of 1.93, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-benzothiadiazol-5-yl(pyrrolidin-1-yl)methanone is sourced from PubChem (CID 707572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).