6-(1H-pyrrol-3-yl)-1,2,3-benzothiadiazole

C10H7N3S — CID 67415429

IUPAC6-(1H-pyrrol-3-yl)-1,2,3-benzothiadiazole
SMILESc1cc(-c2ccc3nnsc3c2)c[nH]1
InChIInChI=1S/C10H7N3S/c1-2-9-10(14-13-12-9)5-7(1)8-3-4-11-6-8/h1-6,11H
InChIKeyRPNVCXWPDWFPSB-UHFFFAOYSA-N
MW201.25 g/mol
LogP2.69
Rot. Bonds1

About 6-(1H-pyrrol-3-yl)-1,2,3-benzothiadiazole

6-(1H-pyrrol-3-yl)-1,2,3-benzothiadiazole (PubChem CID 67415429) has the molecular formula C10H7N3S and a molecular weight of 201.25 g/mol. Its IUPAC name is 6-(1H-pyrrol-3-yl)-1,2,3-benzothiadiazole.

Molecular Properties

Compound Name6-(1H-pyrrol-3-yl)-1,2,3-benzothiadiazole
PubChem CID67415429
Molecular FormulaC10H7N3S
Molecular Weight201.25 g/mol
Exact Mass201.04
IUPAC Name6-(1H-pyrrol-3-yl)-1,2,3-benzothiadiazole
SMILESc1cc(-c2ccc3nnsc3c2)c[nH]1
InChIInChI=1S/C10H7N3S/c1-2-9-10(14-13-12-9)5-7(1)8-3-4-11-6-8/h1-6,11H
InChIKeyRPNVCXWPDWFPSB-UHFFFAOYSA-N
XLogP2.69
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(1H-pyrrol-3-yl)-1,2,3-benzothiadiazole?
The IUPAC name of 6-(1H-pyrrol-3-yl)-1,2,3-benzothiadiazole (CID 67415429) is 6-(1H-pyrrol-3-yl)-1,2,3-benzothiadiazole.
What is the SMILES notation for 6-(1H-pyrrol-3-yl)-1,2,3-benzothiadiazole?
The canonical SMILES for 6-(1H-pyrrol-3-yl)-1,2,3-benzothiadiazole is c1cc(-c2ccc3nnsc3c2)c[nH]1.
What is the InChIKey of 6-(1H-pyrrol-3-yl)-1,2,3-benzothiadiazole?
The InChIKey is RPNVCXWPDWFPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3S/c1-2-9-10(14-13-12-9)5-7(1)8-3-4-11-6-8/h1-6,11H.
What are the key properties of 6-(1H-pyrrol-3-yl)-1,2,3-benzothiadiazole?
6-(1H-pyrrol-3-yl)-1,2,3-benzothiadiazole has a molecular weight of 201.25 g/mol, XLogP of 2.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1H-pyrrol-3-yl)-1,2,3-benzothiadiazole is sourced from PubChem (CID 67415429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).