2-(2-pyridin-2-ylsulfanylethylsulfonyl)-1,3-benzothiazole

C14H12N2O2S3 — CID 972882

IUPAC2-(2-pyridin-2-ylsulfanylethylsulfonyl)-1,3-benzothiazole
SMILESO=S(=O)(CCSc1ccccn1)c1nc2ccccc2s1
InChIInChI=1S/C14H12N2O2S3/c17-21(18,10-9-19-13-7-3-4-8-15-13)14-16-11-5-1-2-6-12(11)20-14/h1-8H,9-10H2
InChIKeyCYOASIJWVQLNRN-UHFFFAOYSA-N
MW336.46 g/mol
LogP3.26
Rot. Bonds5

About 2-(2-pyridin-2-ylsulfanylethylsulfonyl)-1,3-benzothiazole

2-(2-pyridin-2-ylsulfanylethylsulfonyl)-1,3-benzothiazole (PubChem CID 972882) has the molecular formula C14H12N2O2S3 and a molecular weight of 336.46 g/mol. Its IUPAC name is 2-(2-pyridin-2-ylsulfanylethylsulfonyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(2-pyridin-2-ylsulfanylethylsulfonyl)-1,3-benzothiazole
PubChem CID972882
Molecular FormulaC14H12N2O2S3
Molecular Weight336.46 g/mol
Exact Mass336.01
IUPAC Name2-(2-pyridin-2-ylsulfanylethylsulfonyl)-1,3-benzothiazole
SMILESO=S(=O)(CCSc1ccccn1)c1nc2ccccc2s1
InChIInChI=1S/C14H12N2O2S3/c17-21(18,10-9-19-13-7-3-4-8-15-13)14-16-11-5-1-2-6-12(11)20-14/h1-8H,9-10H2
InChIKeyCYOASIJWVQLNRN-UHFFFAOYSA-N
XLogP3.26
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(2-pyridin-2-ylsulfanylethylsulfonyl)-1,3-benzothiazole 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-(2-pyridin-2-ylsulfanylethylsulfonyl)-1,3-benzothiazole?
The IUPAC name of 2-(2-pyridin-2-ylsulfanylethylsulfonyl)-1,3-benzothiazole (CID 972882) is 2-(2-pyridin-2-ylsulfanylethylsulfonyl)-1,3-benzothiazole.
What is the SMILES notation for 2-(2-pyridin-2-ylsulfanylethylsulfonyl)-1,3-benzothiazole?
The canonical SMILES for 2-(2-pyridin-2-ylsulfanylethylsulfonyl)-1,3-benzothiazole is O=S(=O)(CCSc1ccccn1)c1nc2ccccc2s1.
What is the InChIKey of 2-(2-pyridin-2-ylsulfanylethylsulfonyl)-1,3-benzothiazole?
The InChIKey is CYOASIJWVQLNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2S3/c17-21(18,10-9-19-13-7-3-4-8-15-13)14-16-11-5-1-2-6-12(11)20-14/h1-8H,9-10H2.
What are the key properties of 2-(2-pyridin-2-ylsulfanylethylsulfonyl)-1,3-benzothiazole?
2-(2-pyridin-2-ylsulfanylethylsulfonyl)-1,3-benzothiazole has a molecular weight of 336.46 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-pyridin-2-ylsulfanylethylsulfonyl)-1,3-benzothiazole is sourced from PubChem (CID 972882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).