5-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzonitrile

C16H13N3S — CID 107926862

IUPAC5-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzonitrile
SMILESCc1ccc(Nc2nc3ccc(C)cc3s2)c(C#N)c1
InChIInChI=1S/C16H13N3S/c1-10-3-5-13(12(7-10)9-17)18-16-19-14-6-4-11(2)8-15(14)20-16/h3-8H,1-2H3,(H,18,19)
InChIKeyQDNOABLVWUZVMG-UHFFFAOYSA-N
MW279.37 g/mol
LogP4.53
Rot. Bonds2

About 5-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzonitrile

5-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzonitrile (PubChem CID 107926862) has the molecular formula C16H13N3S and a molecular weight of 279.37 g/mol. Its IUPAC name is 5-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name5-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzonitrile
PubChem CID107926862
Molecular FormulaC16H13N3S
Molecular Weight279.37 g/mol
Exact Mass279.08
IUPAC Name5-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzonitrile
SMILESCc1ccc(Nc2nc3ccc(C)cc3s2)c(C#N)c1
InChIInChI=1S/C16H13N3S/c1-10-3-5-13(12(7-10)9-17)18-16-19-14-6-4-11(2)8-15(14)20-16/h3-8H,1-2H3,(H,18,19)
InChIKeyQDNOABLVWUZVMG-UHFFFAOYSA-N
XLogP4.53
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzonitrile 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

4-chloro-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzonitrile
CID 63516010
N-(2-chloro-5-methylphenyl)-6-methyl-1,3-benzothiazol-2-amine
CID 107637469
6-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidine-4-carbonitrile
CID 107543341
6-methyl-N-(4-methylphenyl)-1,3-benzothiazol-2-amine
CID 12955114
6-methyl-N-(2,4,5-trichlorophenyl)-1,3-benzothiazol-2-amine
CID 78908955
6-methyl-N-(2,4,6-trimethylphenyl)-1,3-benzothiazol-2-amine
CID 79142410
N-(4-fluoro-2-iodophenyl)-6-methyl-1,3-benzothiazol-2-amine
CID 79766011
N-(4-bromo-2,3-dichlorophenyl)-6-methyl-1,3-benzothiazol-2-amine
CID 107791695
6-methyl-N-(2,3,4-trimethoxyphenyl)-1,3-benzothiazol-2-amine
CID 86577101
N-(2,5-dibromophenyl)-6-methyl-1,3-benzothiazol-2-amine
CID 79142921
N-(2,4-dimethylphenyl)-6-methoxy-1,3-benzothiazol-2-amine
CID 79518411
6-chloro-N-(2-fluoro-5-methylphenyl)-1,3-benzothiazol-2-amine
CID 79528338

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzonitrile?
The IUPAC name of 5-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzonitrile (CID 107926862) is 5-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzonitrile.
What is the SMILES notation for 5-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzonitrile?
The canonical SMILES for 5-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzonitrile is Cc1ccc(Nc2nc3ccc(C)cc3s2)c(C#N)c1.
What is the InChIKey of 5-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzonitrile?
The InChIKey is QDNOABLVWUZVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3S/c1-10-3-5-13(12(7-10)9-17)18-16-19-14-6-4-11(2)8-15(14)20-16/h3-8H,1-2H3,(H,18,19).
What are the key properties of 5-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzonitrile?
5-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzonitrile has a molecular weight of 279.37 g/mol, XLogP of 4.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzonitrile is sourced from PubChem (CID 107926862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).