3-sulfanylidene-1,2-benzothiazole-6-sulfonamide

C7H6N2O2S3 — CID 57283566

IUPAC3-sulfanylidene-1,2-benzothiazole-6-sulfonamide
SMILESNS(=O)(=O)c1ccc2c(=S)[nH]sc2c1
InChIInChI=1S/C7H6N2O2S3/c8-14(10,11)4-1-2-5-6(3-4)13-9-7(5)12/h1-3H,(H,9,12)(H2,8,10,11)
InChIKeyJYUZBLXRHZTWOJ-UHFFFAOYSA-N
MW246.34 g/mol
LogP1.61
Rot. Bonds1

About 3-sulfanylidene-1,2-benzothiazole-6-sulfonamide

3-sulfanylidene-1,2-benzothiazole-6-sulfonamide (PubChem CID 57283566) has the molecular formula C7H6N2O2S3 and a molecular weight of 246.34 g/mol. Its IUPAC name is 3-sulfanylidene-1,2-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name3-sulfanylidene-1,2-benzothiazole-6-sulfonamide
PubChem CID57283566
Molecular FormulaC7H6N2O2S3
Molecular Weight246.34 g/mol
Exact Mass245.96
IUPAC Name3-sulfanylidene-1,2-benzothiazole-6-sulfonamide
SMILESNS(=O)(=O)c1ccc2c(=S)[nH]sc2c1
InChIInChI=1S/C7H6N2O2S3/c8-14(10,11)4-1-2-5-6(3-4)13-9-7(5)12/h1-3H,(H,9,12)(H2,8,10,11)
InChIKeyJYUZBLXRHZTWOJ-UHFFFAOYSA-N
XLogP1.61
TPSA75.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,2-Benzoisothiazoline 1,1-dioxide
CID 13638
4-Sulfamoylthiobenzamide
CID 3003266
1,1-Dioxo-1,2-benzothiazole-3-thione
CID 3035171
Merkaptobenzothiazolen
CID 13571081
2,3-Dihydrobenzo[d]isothiazole 1-oxide
CID 60208225
(1S)-2,3-dihydro-1,2-benzothiazole 1-oxide
CID 134955940
5-Fluoro-2,3-dihydrobenzo[d]isothiazole 1,1-dioxide
CID 12128378
2-fluoro-3H-1,2-benzothiazole 1,1-dioxide
CID 149947919
3,3-difluoro-2H-1,2-benzothiazole 1,1-dioxide
CID 169007981
(1-Oxo-2,3-dihydro-1,2-benzothiazol-6-yl) thiohypofluorite
CID 177150564
4-Fluoro-2,3-dihydrobenzo[d]isothiazole 1,1-Dioxide
CID 177813716
1,1-Dioxo-2,3-dihydro-1,2-benzothiazol-3-amine
CID 57383468

Frequently Asked Questions

What is the IUPAC name of 3-sulfanylidene-1,2-benzothiazole-6-sulfonamide?
The IUPAC name of 3-sulfanylidene-1,2-benzothiazole-6-sulfonamide (CID 57283566) is 3-sulfanylidene-1,2-benzothiazole-6-sulfonamide.
What is the SMILES notation for 3-sulfanylidene-1,2-benzothiazole-6-sulfonamide?
The canonical SMILES for 3-sulfanylidene-1,2-benzothiazole-6-sulfonamide is NS(=O)(=O)c1ccc2c(=S)[nH]sc2c1.
What is the InChIKey of 3-sulfanylidene-1,2-benzothiazole-6-sulfonamide?
The InChIKey is JYUZBLXRHZTWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O2S3/c8-14(10,11)4-1-2-5-6(3-4)13-9-7(5)12/h1-3H,(H,9,12)(H2,8,10,11).
What are the key properties of 3-sulfanylidene-1,2-benzothiazole-6-sulfonamide?
3-sulfanylidene-1,2-benzothiazole-6-sulfonamide has a molecular weight of 246.34 g/mol, XLogP of 1.61, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanylidene-1,2-benzothiazole-6-sulfonamide is sourced from PubChem (CID 57283566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).