2-(2,1-benzothiazol-3-yl)aniline

C13H10N2S — CID 14221192

IUPAC2-(2,1-benzothiazol-3-yl)aniline
SMILESNc1ccccc1-c1snc2ccccc12
InChIInChI=1S/C13H10N2S/c14-11-7-3-1-5-9(11)13-10-6-2-4-8-12(10)15-16-13/h1-8H,14H2
InChIKeyFSSLXGHQTWSVOW-UHFFFAOYSA-N
MW226.30 g/mol
LogP3.55
Rot. Bonds1

About 2-(2,1-benzothiazol-3-yl)aniline

2-(2,1-benzothiazol-3-yl)aniline (PubChem CID 14221192) has the molecular formula C13H10N2S and a molecular weight of 226.30 g/mol. Its IUPAC name is 2-(2,1-benzothiazol-3-yl)aniline.

Molecular Properties

Compound Name2-(2,1-benzothiazol-3-yl)aniline
PubChem CID14221192
Molecular FormulaC13H10N2S
Molecular Weight226.30 g/mol
Exact Mass226.06
IUPAC Name2-(2,1-benzothiazol-3-yl)aniline
SMILESNc1ccccc1-c1snc2ccccc12
InChIInChI=1S/C13H10N2S/c14-11-7-3-1-5-9(11)13-10-6-2-4-8-12(10)15-16-13/h1-8H,14H2
InChIKeyFSSLXGHQTWSVOW-UHFFFAOYSA-N
XLogP3.55
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,1-Benzisothiazole, 3-methyl-
CID 529491
2,1-Benzothiazol-3-amine
CID 12293058
3-Phenyl-1,2-benzisothiazole
CID 337917
Benzo[c]isothiazole
CID 638008
5-Methyl-2,1-benzisothiazol-3-amine
CID 175839
2,1-Benzothiazol-7-amine
CID 69565634
6-Aminobenzo[c]isothiazole
CID 91133847
3,5-Diphenyl-1,2-thiazole
CID 12234748
2-(1,2-Benzothiazol-3-yl)ethan-1-amine
CID 10375969
Fluoromethylthioanthranil
CID 129788507
3-Phenyl-5-difluoromethylthioanthranil
CID 129788641
5-Fluoro-3-phenyl-1,2-benzothiazole
CID 132566226

Frequently Asked Questions

What is the IUPAC name of 2-(2,1-benzothiazol-3-yl)aniline?
The IUPAC name of 2-(2,1-benzothiazol-3-yl)aniline (CID 14221192) is 2-(2,1-benzothiazol-3-yl)aniline.
What is the SMILES notation for 2-(2,1-benzothiazol-3-yl)aniline?
The canonical SMILES for 2-(2,1-benzothiazol-3-yl)aniline is Nc1ccccc1-c1snc2ccccc12.
What is the InChIKey of 2-(2,1-benzothiazol-3-yl)aniline?
The InChIKey is FSSLXGHQTWSVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2S/c14-11-7-3-1-5-9(11)13-10-6-2-4-8-12(10)15-16-13/h1-8H,14H2.
What are the key properties of 2-(2,1-benzothiazol-3-yl)aniline?
2-(2,1-benzothiazol-3-yl)aniline has a molecular weight of 226.30 g/mol, XLogP of 3.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,1-benzothiazol-3-yl)aniline is sourced from PubChem (CID 14221192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).