2-benzo[f][1,3]benzothiazol-2-ylacetonitrile

C13H8N2S — CID 137477401

IUPAC2-benzo[f][1,3]benzothiazol-2-ylacetonitrile
SMILESN#CCc1nc2cc3ccccc3cc2s1
InChIInChI=1S/C13H8N2S/c14-6-5-13-15-11-7-9-3-1-2-4-10(9)8-12(11)16-13/h1-4,7-8H,5H2
InChIKeyLZUUEFNMNVTCOP-UHFFFAOYSA-N
MW224.29 g/mol
LogP3.52
Rot. Bonds1

About 2-benzo[f][1,3]benzothiazol-2-ylacetonitrile

2-benzo[f][1,3]benzothiazol-2-ylacetonitrile (PubChem CID 137477401) has the molecular formula C13H8N2S and a molecular weight of 224.29 g/mol. Its IUPAC name is 2-benzo[f][1,3]benzothiazol-2-ylacetonitrile.

Molecular Properties

Compound Name2-benzo[f][1,3]benzothiazol-2-ylacetonitrile
PubChem CID137477401
Molecular FormulaC13H8N2S
Molecular Weight224.29 g/mol
Exact Mass224.04
IUPAC Name2-benzo[f][1,3]benzothiazol-2-ylacetonitrile
SMILESN#CCc1nc2cc3ccccc3cc2s1
InChIInChI=1S/C13H8N2S/c14-6-5-13-15-11-7-9-3-1-2-4-10(9)8-12(11)16-13/h1-4,7-8H,5H2
InChIKeyLZUUEFNMNVTCOP-UHFFFAOYSA-N
XLogP3.52
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.29
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-benzo[f][1,3]benzothiazol-2-ylacetonitrile 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-(5-bromo-1,3-benzothiazol-2-yl)acetonitrile;ethane
CID 145202085
2-prop-2-ynyl-1,3-benzothiazole
CID 79818504
2-phenyl-N-[[2-[[(2-phenylacetyl)amino]methyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]methyl]acetamide
CID 17325456
2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)acetonitrile
CID 24708724
2-[4-(1,3-benzothiazol-2-yl)phenyl]acetonitrile
CID 14762304
3-(1,3-benzothiazol-2-yl)-2,2-dimethylpropanenitrile
CID 104632298
2-(naphthalen-2-ylmethyl)-1,3-benzothiazol-6-amine
CID 66203826
2-(3-methylquinolin-2-yl)acetonitrile
CID 55167268
2-(1,3-benzothiazol-2-ylmethoxy)-N-[4-(cyanomethyl)phenyl]acetamide
CID 9261212
methyl 2-(cyanomethyl)-4-oxo-1,3-thiazine-6-carboxylate
CID 4060756
6-(1,3-benzothiazol-2-yl)hex-4-yn-1-amine
CID 106220140
2-ethyl-1,3-benzothiazole
CID 123878265

Frequently Asked Questions

What is the IUPAC name of 2-benzo[f][1,3]benzothiazol-2-ylacetonitrile?
The IUPAC name of 2-benzo[f][1,3]benzothiazol-2-ylacetonitrile (CID 137477401) is 2-benzo[f][1,3]benzothiazol-2-ylacetonitrile.
What is the SMILES notation for 2-benzo[f][1,3]benzothiazol-2-ylacetonitrile?
The canonical SMILES for 2-benzo[f][1,3]benzothiazol-2-ylacetonitrile is N#CCc1nc2cc3ccccc3cc2s1.
What is the InChIKey of 2-benzo[f][1,3]benzothiazol-2-ylacetonitrile?
The InChIKey is LZUUEFNMNVTCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2S/c14-6-5-13-15-11-7-9-3-1-2-4-10(9)8-12(11)16-13/h1-4,7-8H,5H2.
What are the key properties of 2-benzo[f][1,3]benzothiazol-2-ylacetonitrile?
2-benzo[f][1,3]benzothiazol-2-ylacetonitrile has a molecular weight of 224.29 g/mol, XLogP of 3.52, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzo[f][1,3]benzothiazol-2-ylacetonitrile is sourced from PubChem (CID 137477401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).