2-sulfanylidene-3H-1,3-benzothiazole-6-sulfonic acid

C7H5NO3S3 — CID 2802159

IUPAC2-sulfanylidene-3H-1,3-benzothiazole-6-sulfonic acid
SMILESO=S(=O)(O)c1ccc2[nH]c(=S)sc2c1
InChIInChI=1S/C7H5NO3S3/c9-14(10,11)4-1-2-5-6(3-4)13-7(12)8-5/h1-3H,(H,8,12)(H,9,10,11)
InChIKeyBQWXNGQUOGGJAU-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.21
Rot. Bonds1

About 2-sulfanylidene-3H-1,3-benzothiazole-6-sulfonic acid

2-sulfanylidene-3H-1,3-benzothiazole-6-sulfonic acid (PubChem CID 2802159) has the molecular formula C7H5NO3S3 and a molecular weight of 247.32 g/mol. Its IUPAC name is 2-sulfanylidene-3H-1,3-benzothiazole-6-sulfonic acid.

Molecular Properties

Compound Name2-sulfanylidene-3H-1,3-benzothiazole-6-sulfonic acid
PubChem CID2802159
Molecular FormulaC7H5NO3S3
Molecular Weight247.32 g/mol
Exact Mass246.94
IUPAC Name2-sulfanylidene-3H-1,3-benzothiazole-6-sulfonic acid
SMILESO=S(=O)(O)c1ccc2[nH]c(=S)sc2c1
InChIInChI=1S/C7H5NO3S3/c9-14(10,11)4-1-2-5-6(3-4)13-7(12)8-5/h1-3H,(H,8,12)(H,9,10,11)
InChIKeyBQWXNGQUOGGJAU-UHFFFAOYSA-N
XLogP2.21
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-sulfanylidene-3H-1,3-benzothiazole-6-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-3H-1,3-benzothiazole-6-sulfonic acid?
The IUPAC name of 2-sulfanylidene-3H-1,3-benzothiazole-6-sulfonic acid (CID 2802159) is 2-sulfanylidene-3H-1,3-benzothiazole-6-sulfonic acid.
What is the SMILES notation for 2-sulfanylidene-3H-1,3-benzothiazole-6-sulfonic acid?
The canonical SMILES for 2-sulfanylidene-3H-1,3-benzothiazole-6-sulfonic acid is O=S(=O)(O)c1ccc2[nH]c(=S)sc2c1.
What is the InChIKey of 2-sulfanylidene-3H-1,3-benzothiazole-6-sulfonic acid?
The InChIKey is BQWXNGQUOGGJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO3S3/c9-14(10,11)4-1-2-5-6(3-4)13-7(12)8-5/h1-3H,(H,8,12)(H,9,10,11).
What are the key properties of 2-sulfanylidene-3H-1,3-benzothiazole-6-sulfonic acid?
2-sulfanylidene-3H-1,3-benzothiazole-6-sulfonic acid has a molecular weight of 247.32 g/mol, XLogP of 2.21, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-3H-1,3-benzothiazole-6-sulfonic acid is sourced from PubChem (CID 2802159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).