1,2,3-benzothiadiazole;formamide

C7H7N3OS — CID 158513701

IUPAC1,2,3-benzothiadiazole;formamide
SMILESNC=O.c1ccc2snnc2c1
InChIInChI=1S/C6H4N2S.CH3NO/c1-2-4-6-5(3-1)7-8-9-6;2-1-3/h1-4H;1H,(H2,2,3)
InChIKeyHLJFZOGWMQHBPT-UHFFFAOYSA-N
MW181.22 g/mol
LogP0.79
Rot. Bonds

About 1,2,3-benzothiadiazole;formamide

1,2,3-benzothiadiazole;formamide (PubChem CID 158513701) has the molecular formula C7H7N3OS and a molecular weight of 181.22 g/mol. Its IUPAC name is 1,2,3-benzothiadiazole;formamide.

Molecular Properties

Compound Name1,2,3-benzothiadiazole;formamide
PubChem CID158513701
Molecular FormulaC7H7N3OS
Molecular Weight181.22 g/mol
Exact Mass181.03
IUPAC Name1,2,3-benzothiadiazole;formamide
SMILESNC=O.c1ccc2snnc2c1
InChIInChI=1S/C6H4N2S.CH3NO/c1-2-4-6-5(3-1)7-8-9-6;2-1-3/h1-4H;1H,(H2,2,3)
InChIKeyHLJFZOGWMQHBPT-UHFFFAOYSA-N
XLogP0.79
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.22
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

benzamide;bis(1,2,3-benzothiadiazole)
CID 175464234
CID 174718782
CID 174718782
1,2,3-benzothiadiazole;1,3-benzothiazole
CID 66777460
1,3-benzothiazole;formamide
CID 160548939
1,2,3-benzothiadiazole;1-bromo-2,3-dinitrobenzene
CID 158775072
3-(1,2,3-benzothiadiazol-5-yl)propan-1-amine
CID 82605356
1,2,3-benzothiadiazole-4-thiol
CID 135524836
3-(1,2,3-benzothiadiazol-5-yl)butanal
CID 117294869
1,2,3-benzothiadiazole-7-carbonyl bromide
CID 22123562
1,2,3-benzothiadiazole-6-carbonyl chloride
CID 154106567
1,2,3-benzothiadiazol-7-ol
CID 83680193
lithium;1,2-benzothiazole-3-carbaldehyde;hydride
CID 174385153

Frequently Asked Questions

What is the IUPAC name of 1,2,3-benzothiadiazole;formamide?
The IUPAC name of 1,2,3-benzothiadiazole;formamide (CID 158513701) is 1,2,3-benzothiadiazole;formamide.
What is the SMILES notation for 1,2,3-benzothiadiazole;formamide?
The canonical SMILES for 1,2,3-benzothiadiazole;formamide is NC=O.c1ccc2snnc2c1.
What is the InChIKey of 1,2,3-benzothiadiazole;formamide?
The InChIKey is HLJFZOGWMQHBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2S.CH3NO/c1-2-4-6-5(3-1)7-8-9-6;2-1-3/h1-4H;1H,(H2,2,3).
What are the key properties of 1,2,3-benzothiadiazole;formamide?
1,2,3-benzothiadiazole;formamide has a molecular weight of 181.22 g/mol, XLogP of 0.79, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-benzothiadiazole;formamide is sourced from PubChem (CID 158513701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).