1,2,3-benzothiadiazole;1,3-benzothiazole

C13H9N3S2 — CID 66777460

IUPAC1,2,3-benzothiadiazole;1,3-benzothiazole
SMILESc1ccc2scnc2c1.c1ccc2snnc2c1
InChIInChI=1S/C7H5NS.C6H4N2S/c1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5(3-1)7-8-9-6/h1-5H;1-4H
InChIKeyYHXMIHSQFJZKQK-UHFFFAOYSA-N
MW271.37 g/mol
LogP3.99
Rot. Bonds

About 1,2,3-benzothiadiazole;1,3-benzothiazole

1,2,3-benzothiadiazole;1,3-benzothiazole (PubChem CID 66777460) has the molecular formula C13H9N3S2 and a molecular weight of 271.37 g/mol. Its IUPAC name is 1,2,3-benzothiadiazole;1,3-benzothiazole.

Molecular Properties

Compound Name1,2,3-benzothiadiazole;1,3-benzothiazole
PubChem CID66777460
Molecular FormulaC13H9N3S2
Molecular Weight271.37 g/mol
Exact Mass271.02
IUPAC Name1,2,3-benzothiadiazole;1,3-benzothiazole
SMILESc1ccc2scnc2c1.c1ccc2snnc2c1
InChIInChI=1S/C7H5NS.C6H4N2S/c1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5(3-1)7-8-9-6/h1-5H;1-4H
InChIKeyYHXMIHSQFJZKQK-UHFFFAOYSA-N
XLogP3.99
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.37
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,2,3-benzothiadiazole;1,3-benzothiazole?
The IUPAC name of 1,2,3-benzothiadiazole;1,3-benzothiazole (CID 66777460) is 1,2,3-benzothiadiazole;1,3-benzothiazole.
What is the SMILES notation for 1,2,3-benzothiadiazole;1,3-benzothiazole?
The canonical SMILES for 1,2,3-benzothiadiazole;1,3-benzothiazole is c1ccc2scnc2c1.c1ccc2snnc2c1.
What is the InChIKey of 1,2,3-benzothiadiazole;1,3-benzothiazole?
The InChIKey is YHXMIHSQFJZKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NS.C6H4N2S/c1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5(3-1)7-8-9-6/h1-5H;1-4H.
What are the key properties of 1,2,3-benzothiadiazole;1,3-benzothiazole?
1,2,3-benzothiadiazole;1,3-benzothiazole has a molecular weight of 271.37 g/mol, XLogP of 3.99, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-benzothiadiazole;1,3-benzothiazole is sourced from PubChem (CID 66777460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).