2-methyl-1,3-benzothiazole-5-carbonitrile

C9H6N2S — CID 15089712

IUPAC2-methyl-1,3-benzothiazole-5-carbonitrile
SMILESCc1nc2cc(C#N)ccc2s1
InChIInChI=1S/C9H6N2S/c1-6-11-8-4-7(5-10)2-3-9(8)12-6/h2-4H,1H3
InChIKeyLMGBAGZYSFICDQ-UHFFFAOYSA-N
MW174.23 g/mol
LogP2.48
Rot. Bonds

About 2-methyl-1,3-benzothiazole-5-carbonitrile

2-methyl-1,3-benzothiazole-5-carbonitrile (PubChem CID 15089712) has the molecular formula C9H6N2S and a molecular weight of 174.23 g/mol. Its IUPAC name is 2-methyl-1,3-benzothiazole-5-carbonitrile.

Molecular Properties

Compound Name2-methyl-1,3-benzothiazole-5-carbonitrile
PubChem CID15089712
Molecular FormulaC9H6N2S
Molecular Weight174.23 g/mol
Exact Mass174.03
IUPAC Name2-methyl-1,3-benzothiazole-5-carbonitrile
SMILESCc1nc2cc(C#N)ccc2s1
InChIInChI=1S/C9H6N2S/c1-6-11-8-4-7(5-10)2-3-9(8)12-6/h2-4H,1H3
InChIKeyLMGBAGZYSFICDQ-UHFFFAOYSA-N
XLogP2.48
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.23
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-methyl-1,3-benzothiazole-5-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,3-benzothiazole-5-carbonitrile?
The IUPAC name of 2-methyl-1,3-benzothiazole-5-carbonitrile (CID 15089712) is 2-methyl-1,3-benzothiazole-5-carbonitrile.
What is the SMILES notation for 2-methyl-1,3-benzothiazole-5-carbonitrile?
The canonical SMILES for 2-methyl-1,3-benzothiazole-5-carbonitrile is Cc1nc2cc(C#N)ccc2s1.
What is the InChIKey of 2-methyl-1,3-benzothiazole-5-carbonitrile?
The InChIKey is LMGBAGZYSFICDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2S/c1-6-11-8-4-7(5-10)2-3-9(8)12-6/h2-4H,1H3.
What are the key properties of 2-methyl-1,3-benzothiazole-5-carbonitrile?
2-methyl-1,3-benzothiazole-5-carbonitrile has a molecular weight of 174.23 g/mol, XLogP of 2.48, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,3-benzothiazole-5-carbonitrile is sourced from PubChem (CID 15089712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).