2-(2-pyrazol-1-ylethylsulfonyl)-1,3-benzothiazol-6-amine

C12H12N4O2S2 — CID 61494708

IUPAC2-(2-pyrazol-1-ylethylsulfonyl)-1,3-benzothiazol-6-amine
SMILESNc1ccc2nc(S(=O)(=O)CCn3cccn3)sc2c1
InChIInChI=1S/C12H12N4O2S2/c13-9-2-3-10-11(8-9)19-12(15-10)20(17,18)7-6-16-5-1-4-14-16/h1-5,8H,6-7,13H2
InChIKeyHOBIMYSHKPHXDZ-UHFFFAOYSA-N
MW308.39 g/mol
LogP1.55
Rot. Bonds4

About 2-(2-pyrazol-1-ylethylsulfonyl)-1,3-benzothiazol-6-amine

2-(2-pyrazol-1-ylethylsulfonyl)-1,3-benzothiazol-6-amine (PubChem CID 61494708) has the molecular formula C12H12N4O2S2 and a molecular weight of 308.39 g/mol. Its IUPAC name is 2-(2-pyrazol-1-ylethylsulfonyl)-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name2-(2-pyrazol-1-ylethylsulfonyl)-1,3-benzothiazol-6-amine
PubChem CID61494708
Molecular FormulaC12H12N4O2S2
Molecular Weight308.39 g/mol
Exact Mass308.04
IUPAC Name2-(2-pyrazol-1-ylethylsulfonyl)-1,3-benzothiazol-6-amine
SMILESNc1ccc2nc(S(=O)(=O)CCn3cccn3)sc2c1
InChIInChI=1S/C12H12N4O2S2/c13-9-2-3-10-11(8-9)19-12(15-10)20(17,18)7-6-16-5-1-4-14-16/h1-5,8H,6-7,13H2
InChIKeyHOBIMYSHKPHXDZ-UHFFFAOYSA-N
XLogP1.55
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(2-pyrazol-1-ylethylsulfonyl)-1,3-benzothiazol-6-amine with MolForge

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

Launch Full Analysis

Related Compounds

2-[2-(diethylamino)ethylsulfonyl]-1,3-benzothiazol-6-amine
CID 61369330
2-(2-pyrazol-1-ylethylsulfonyl)-3H-benzimidazol-5-amine
CID 61494710
2-(2-pyrazol-1-ylethylsulfanyl)-1,3-benzothiazol-6-amine
CID 54960974
2-(3-ethoxypropylsulfonyl)-1,3-benzothiazol-6-amine
CID 65180674
2-(4,4,4-trifluorobutylsulfonyl)-1,3-benzothiazol-6-amine
CID 115517934
2-[2-(3-methoxypropoxy)ethylsulfonyl]-1,3-benzothiazol-6-amine
CID 103182198
4-[(6-amino-1,3-benzothiazol-2-yl)sulfonyl]-2,2-dimethylbutanenitrile
CID 65251846
2-[(4-methylphenyl)methylsulfonyl]-1,3-benzothiazol-6-amine
CID 61367237
2-methyl-4-(2-pyrazol-1-ylethylsulfonyl)aniline
CID 81182267
4-bromo-2-(2-pyrazol-1-ylethylsulfonyl)aniline
CID 81206692
2-(oxolan-2-ylmethylsulfonyl)-1,3-benzothiazol-6-amine
CID 55090459
2-(trifluoromethylsulfonyl)-1,3-benzothiazol-6-amine
CID 61369334

Frequently Asked Questions

What is the IUPAC name of 2-(2-pyrazol-1-ylethylsulfonyl)-1,3-benzothiazol-6-amine?
The IUPAC name of 2-(2-pyrazol-1-ylethylsulfonyl)-1,3-benzothiazol-6-amine (CID 61494708) is 2-(2-pyrazol-1-ylethylsulfonyl)-1,3-benzothiazol-6-amine.
What is the SMILES notation for 2-(2-pyrazol-1-ylethylsulfonyl)-1,3-benzothiazol-6-amine?
The canonical SMILES for 2-(2-pyrazol-1-ylethylsulfonyl)-1,3-benzothiazol-6-amine is Nc1ccc2nc(S(=O)(=O)CCn3cccn3)sc2c1.
What is the InChIKey of 2-(2-pyrazol-1-ylethylsulfonyl)-1,3-benzothiazol-6-amine?
The InChIKey is HOBIMYSHKPHXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2S2/c13-9-2-3-10-11(8-9)19-12(15-10)20(17,18)7-6-16-5-1-4-14-16/h1-5,8H,6-7,13H2.
What are the key properties of 2-(2-pyrazol-1-ylethylsulfonyl)-1,3-benzothiazol-6-amine?
2-(2-pyrazol-1-ylethylsulfonyl)-1,3-benzothiazol-6-amine has a molecular weight of 308.39 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-pyrazol-1-ylethylsulfonyl)-1,3-benzothiazol-6-amine is sourced from PubChem (CID 61494708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).