2-(4-methylsulfonylphenyl)sulfanyl-1,3-benzothiazol-6-amine

C14H12N2O2S3 — CID 63237947

IUPAC2-(4-methylsulfonylphenyl)sulfanyl-1,3-benzothiazol-6-amine
SMILESCS(=O)(=O)c1ccc(Sc2nc3ccc(N)cc3s2)cc1
InChIInChI=1S/C14H12N2O2S3/c1-21(17,18)11-5-3-10(4-6-11)19-14-16-12-7-2-9(15)8-13(12)20-14/h2-8H,15H2,1H3
InChIKeyYTGLWDCNQDBWOM-UHFFFAOYSA-N
MW336.46 g/mol
LogP3.43
Rot. Bonds3

About 2-(4-methylsulfonylphenyl)sulfanyl-1,3-benzothiazol-6-amine

2-(4-methylsulfonylphenyl)sulfanyl-1,3-benzothiazol-6-amine (PubChem CID 63237947) has the molecular formula C14H12N2O2S3 and a molecular weight of 336.46 g/mol. Its IUPAC name is 2-(4-methylsulfonylphenyl)sulfanyl-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name2-(4-methylsulfonylphenyl)sulfanyl-1,3-benzothiazol-6-amine
PubChem CID63237947
Molecular FormulaC14H12N2O2S3
Molecular Weight336.46 g/mol
Exact Mass336.01
IUPAC Name2-(4-methylsulfonylphenyl)sulfanyl-1,3-benzothiazol-6-amine
SMILESCS(=O)(=O)c1ccc(Sc2nc3ccc(N)cc3s2)cc1
InChIInChI=1S/C14H12N2O2S3/c1-21(17,18)11-5-3-10(4-6-11)19-14-16-12-7-2-9(15)8-13(12)20-14/h2-8H,15H2,1H3
InChIKeyYTGLWDCNQDBWOM-UHFFFAOYSA-N
XLogP3.43
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonylphenyl)sulfanyl-1,3-benzothiazol-6-amine?
The IUPAC name of 2-(4-methylsulfonylphenyl)sulfanyl-1,3-benzothiazol-6-amine (CID 63237947) is 2-(4-methylsulfonylphenyl)sulfanyl-1,3-benzothiazol-6-amine.
What is the SMILES notation for 2-(4-methylsulfonylphenyl)sulfanyl-1,3-benzothiazol-6-amine?
The canonical SMILES for 2-(4-methylsulfonylphenyl)sulfanyl-1,3-benzothiazol-6-amine is CS(=O)(=O)c1ccc(Sc2nc3ccc(N)cc3s2)cc1.
What is the InChIKey of 2-(4-methylsulfonylphenyl)sulfanyl-1,3-benzothiazol-6-amine?
The InChIKey is YTGLWDCNQDBWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2S3/c1-21(17,18)11-5-3-10(4-6-11)19-14-16-12-7-2-9(15)8-13(12)20-14/h2-8H,15H2,1H3.
What are the key properties of 2-(4-methylsulfonylphenyl)sulfanyl-1,3-benzothiazol-6-amine?
2-(4-methylsulfonylphenyl)sulfanyl-1,3-benzothiazol-6-amine has a molecular weight of 336.46 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonylphenyl)sulfanyl-1,3-benzothiazol-6-amine is sourced from PubChem (CID 63237947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).