2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-4,6-dimethylpyridine-3-carbonitrile

C14H10ClN5S — CID 65474360

IUPAC2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(Nc2c(Cl)ccc3nsnc23)n1
InChIInChI=1S/C14H10ClN5S/c1-7-5-8(2)17-14(9(7)6-16)18-12-10(15)3-4-11-13(12)20-21-19-11/h3-5H,1-2H3,(H,17,18)
InChIKeyVGJMGFRXPGBTKO-UHFFFAOYSA-N
MW315.79 g/mol
LogP3.97
Rot. Bonds2

About 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-4,6-dimethylpyridine-3-carbonitrile

2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 65474360) has the molecular formula C14H10ClN5S and a molecular weight of 315.79 g/mol. Its IUPAC name is 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-4,6-dimethylpyridine-3-carbonitrile
PubChem CID65474360
Molecular FormulaC14H10ClN5S
Molecular Weight315.79 g/mol
Exact Mass315.03
IUPAC Name2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(Nc2c(Cl)ccc3nsnc23)n1
InChIInChI=1S/C14H10ClN5S/c1-7-5-8(2)17-14(9(7)6-16)18-12-10(15)3-4-11-13(12)20-21-19-11/h3-5H,1-2H3,(H,17,18)
InChIKeyVGJMGFRXPGBTKO-UHFFFAOYSA-N
XLogP3.97
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.79
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-4,6-dimethylpyridine-3-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-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-4,6-dimethylpyridine-3-carbonitrile (CID 65474360) is 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-4,6-dimethylpyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(Nc2c(Cl)ccc3nsnc23)n1.
What is the InChIKey of 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is VGJMGFRXPGBTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN5S/c1-7-5-8(2)17-14(9(7)6-16)18-12-10(15)3-4-11-13(12)20-21-19-11/h3-5H,1-2H3,(H,17,18).
What are the key properties of 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-4,6-dimethylpyridine-3-carbonitrile?
2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 315.79 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 65474360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).