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

C14H12N2O2S2 — CID 66203444

IUPAC2-(4-methylsulfonylphenyl)-1,3-benzothiazol-6-amine
SMILESCS(=O)(=O)c1ccc(-c2nc3ccc(N)cc3s2)cc1
InChIInChI=1S/C14H12N2O2S2/c1-20(17,18)11-5-2-9(3-6-11)14-16-12-7-4-10(15)8-13(12)19-14/h2-8H,15H2,1H3
InChIKeyAUDILLOOFVTREL-UHFFFAOYSA-N
MW304.40 g/mol
LogP2.95
Rot. Bonds2

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

2-(4-methylsulfonylphenyl)-1,3-benzothiazol-6-amine (PubChem CID 66203444) has the molecular formula C14H12N2O2S2 and a molecular weight of 304.40 g/mol. Its IUPAC name is 2-(4-methylsulfonylphenyl)-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name2-(4-methylsulfonylphenyl)-1,3-benzothiazol-6-amine
PubChem CID66203444
Molecular FormulaC14H12N2O2S2
Molecular Weight304.40 g/mol
Exact Mass304.03
IUPAC Name2-(4-methylsulfonylphenyl)-1,3-benzothiazol-6-amine
SMILESCS(=O)(=O)c1ccc(-c2nc3ccc(N)cc3s2)cc1
InChIInChI=1S/C14H12N2O2S2/c1-20(17,18)11-5-2-9(3-6-11)14-16-12-7-4-10(15)8-13(12)19-14/h2-8H,15H2,1H3
InChIKeyAUDILLOOFVTREL-UHFFFAOYSA-N
XLogP2.95
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.40
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-1,3-benzothiazol-6-amine
CID 4130152
2-(4-methylsulfonylphenyl)sulfanyl-1,3-benzothiazol-6-amine
CID 63237947
ethane;2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-amine
CID 144945336
2-[3-(6-amino-1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazol-6-amine
CID 3147179
2-(3-bromo-5-methylphenyl)-1,3-benzothiazol-6-amine
CID 113461111
6-methylsulfonyl-1,3-benzothiazol-2-amine;hydrochloride
CID 53433226
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-methylsulfonylphenyl)acetamide
CID 18586875
4-(6-amino-1,3-benzothiazol-2-yl)-1-methylpyridin-2-one
CID 114040008
2-(4-methylphenyl)-1,3-benzothiazol-5-amine
CID 67331050
2-(1-methylpyrazol-4-yl)-1,3-benzothiazol-6-amine
CID 66201319
2-(3-bromo-4-fluorophenyl)-1,3-benzothiazol-6-amine
CID 107954879
[2-(4-aminophenyl)-1,3-benzothiazol-6-yl] acetate
CID 58960450

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonylphenyl)-1,3-benzothiazol-6-amine?
The IUPAC name of 2-(4-methylsulfonylphenyl)-1,3-benzothiazol-6-amine (CID 66203444) is 2-(4-methylsulfonylphenyl)-1,3-benzothiazol-6-amine.
What is the SMILES notation for 2-(4-methylsulfonylphenyl)-1,3-benzothiazol-6-amine?
The canonical SMILES for 2-(4-methylsulfonylphenyl)-1,3-benzothiazol-6-amine is CS(=O)(=O)c1ccc(-c2nc3ccc(N)cc3s2)cc1.
What is the InChIKey of 2-(4-methylsulfonylphenyl)-1,3-benzothiazol-6-amine?
The InChIKey is AUDILLOOFVTREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2S2/c1-20(17,18)11-5-2-9(3-6-11)14-16-12-7-4-10(15)8-13(12)19-14/h2-8H,15H2,1H3.
What are the key properties of 2-(4-methylsulfonylphenyl)-1,3-benzothiazol-6-amine?
2-(4-methylsulfonylphenyl)-1,3-benzothiazol-6-amine has a molecular weight of 304.40 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonylphenyl)-1,3-benzothiazol-6-amine is sourced from PubChem (CID 66203444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).