1,2,3-benzothiadiazole-7-carbothioic S-acid

C7H4N2OS2 — CID 10171321

IUPAC1,2,3-benzothiadiazole-7-carbothioic S-acid
SMILESO=C(S)c1cccc2nnsc12
InChIInChI=1S/C7H4N2OS2/c10-7(11)4-2-1-3-5-6(4)12-9-8-5/h1-3H,(H,10,11)
InChIKeyCGIHPACLZJDCBQ-UHFFFAOYSA-N
MW196.26 g/mol
LogP1.76
Rot. Bonds1

About 1,2,3-benzothiadiazole-7-carbothioic S-acid

1,2,3-benzothiadiazole-7-carbothioic S-acid (PubChem CID 10171321) has the molecular formula C7H4N2OS2 and a molecular weight of 196.26 g/mol. Its IUPAC name is 1,2,3-benzothiadiazole-7-carbothioic S-acid.

Molecular Properties

Compound Name1,2,3-benzothiadiazole-7-carbothioic S-acid
PubChem CID10171321
Molecular FormulaC7H4N2OS2
Molecular Weight196.26 g/mol
Exact Mass195.98
IUPAC Name1,2,3-benzothiadiazole-7-carbothioic S-acid
SMILESO=C(S)c1cccc2nnsc12
InChIInChI=1S/C7H4N2OS2/c10-7(11)4-2-1-3-5-6(4)12-9-8-5/h1-3H,(H,10,11)
InChIKeyCGIHPACLZJDCBQ-UHFFFAOYSA-N
XLogP1.76
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.26
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

Acibenzolar-S-Methyl
CID 86412
1,2,3-Benzothiadiazole-7-carboxylic acid
CID 10921109
N-methyl-1,2,3-benzothiadiazole-5-carboxamide
CID 5309299
1,2,3-Benzothiadiazole-5-carbaldehyde
CID 18504697
1-(1,2,3-Benzothiadiazol-7-yl)ethanone
CID 816703
N,N-Diallyl-1,2,3-benzothiadiazole-5-carboxamide
CID 707570
Benzo[d][1,2,3]thiadiazole-7-carbaldehyde
CID 14835681
1,2,3-Benzothiadiazole-7-carbonyl chloride
CID 18377607
6-Methylsulfanyl-1,2,3-benzothiadiazole-7-carbaldehyde
CID 20096439
5-Fluoro-1,2,3-benzothiadiazole-7-carbaldehyde
CID 20096432
4-Fluoro-1,2,3-benzothiadiazole-7-carbaldehyde
CID 20096446
6-Fluoro-1,2,3-benzothiadiazole-7-carbaldehyde
CID 20096460

Frequently Asked Questions

What is the IUPAC name of 1,2,3-benzothiadiazole-7-carbothioic S-acid?
The IUPAC name of 1,2,3-benzothiadiazole-7-carbothioic S-acid (CID 10171321) is 1,2,3-benzothiadiazole-7-carbothioic S-acid.
What is the SMILES notation for 1,2,3-benzothiadiazole-7-carbothioic S-acid?
The canonical SMILES for 1,2,3-benzothiadiazole-7-carbothioic S-acid is O=C(S)c1cccc2nnsc12.
What is the InChIKey of 1,2,3-benzothiadiazole-7-carbothioic S-acid?
The InChIKey is CGIHPACLZJDCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N2OS2/c10-7(11)4-2-1-3-5-6(4)12-9-8-5/h1-3H,(H,10,11).
What are the key properties of 1,2,3-benzothiadiazole-7-carbothioic S-acid?
1,2,3-benzothiadiazole-7-carbothioic S-acid has a molecular weight of 196.26 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-benzothiadiazole-7-carbothioic S-acid is sourced from PubChem (CID 10171321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).