2-(1,3-benzothiazol-5-yl)acetonitrile

C9H6N2S — CID 82490527

IUPAC2-(1,3-benzothiazol-5-yl)acetonitrile
SMILESN#CCc1ccc2scnc2c1
InChIInChI=1S/C9H6N2S/c10-4-3-7-1-2-9-8(5-7)11-6-12-9/h1-2,5-6H,3H2
InChIKeyMGITWSTWQCJLTA-UHFFFAOYSA-N
MW174.23 g/mol
LogP2.36
Rot. Bonds1

About 2-(1,3-benzothiazol-5-yl)acetonitrile

2-(1,3-benzothiazol-5-yl)acetonitrile (PubChem CID 82490527) has the molecular formula C9H6N2S and a molecular weight of 174.23 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-5-yl)acetonitrile.

Molecular Properties

Compound Name2-(1,3-benzothiazol-5-yl)acetonitrile
PubChem CID82490527
Molecular FormulaC9H6N2S
Molecular Weight174.23 g/mol
Exact Mass174.03
IUPAC Name2-(1,3-benzothiazol-5-yl)acetonitrile
SMILESN#CCc1ccc2scnc2c1
InChIInChI=1S/C9H6N2S/c10-4-3-7-1-2-9-8(5-7)11-6-12-9/h1-2,5-6H,3H2
InChIKeyMGITWSTWQCJLTA-UHFFFAOYSA-N
XLogP2.36
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.23
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(1,3-benzothiazol-5-yl)acetonitrile 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-(1,3-benzothiazol-5-ylmethylimino)propanedinitrile
CID 167561437
1,3-benzothiazole-5-carbonitrile
CID 10702104
5-(3-methylbutyl)-1,3-benzothiazole
CID 58439655
3-(1,3-benzothiazol-5-yl)propanoic acid
CID 57294520
1,3-benzothiazole-5-thiol
CID 14944486
1,3-benzothiazol-5-ol
CID 3596506
2-[1,3-benzothiazol-5-yl(hydroxy)methylidene]propanedinitrile
CID 121276903
methyl 3-(1,3-benzothiazol-5-yl)propanoate
CID 139991151
azane;5-methyl-1,3-benzothiazole
CID 174920703
5-(2-piperazin-1-ylethyl)-1,3-benzothiazole
CID 82498602
2-(2-bromo-1,3-benzoxazol-5-yl)acetonitrile
CID 118993763
2-(2-amino-4-pyridinyl)acetonitrile
CID 45382143

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-5-yl)acetonitrile?
The IUPAC name of 2-(1,3-benzothiazol-5-yl)acetonitrile (CID 82490527) is 2-(1,3-benzothiazol-5-yl)acetonitrile.
What is the SMILES notation for 2-(1,3-benzothiazol-5-yl)acetonitrile?
The canonical SMILES for 2-(1,3-benzothiazol-5-yl)acetonitrile is N#CCc1ccc2scnc2c1.
What is the InChIKey of 2-(1,3-benzothiazol-5-yl)acetonitrile?
The InChIKey is MGITWSTWQCJLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2S/c10-4-3-7-1-2-9-8(5-7)11-6-12-9/h1-2,5-6H,3H2.
What are the key properties of 2-(1,3-benzothiazol-5-yl)acetonitrile?
2-(1,3-benzothiazol-5-yl)acetonitrile has a molecular weight of 174.23 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-5-yl)acetonitrile is sourced from PubChem (CID 82490527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).