2-(1,3-benzothiazol-2-yl)-2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)acetonitrile

C14H9ClN4OS — CID 4289793

IUPAC2-(1,3-benzothiazol-2-yl)-2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)acetonitrile
SMILESCn1ncc(C(C#N)c2nc3ccccc3s2)c(Cl)c1=O
InChIInChI=1S/C14H9ClN4OS/c1-19-14(20)12(15)9(7-17-19)8(6-16)13-18-10-4-2-3-5-11(10)21-13/h2-5,7-8H,1H3
InChIKeyGJVRPKWEDVTUPV-UHFFFAOYSA-N
MW316.77 g/mol
LogP2.70
Rot. Bonds2

About 2-(1,3-benzothiazol-2-yl)-2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)acetonitrile

2-(1,3-benzothiazol-2-yl)-2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)acetonitrile (PubChem CID 4289793) has the molecular formula C14H9ClN4OS and a molecular weight of 316.77 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)acetonitrile
PubChem CID4289793
Molecular FormulaC14H9ClN4OS
Molecular Weight316.77 g/mol
Exact Mass316.02
IUPAC Name2-(1,3-benzothiazol-2-yl)-2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)acetonitrile
SMILESCn1ncc(C(C#N)c2nc3ccccc3s2)c(Cl)c1=O
InChIInChI=1S/C14H9ClN4OS/c1-19-14(20)12(15)9(7-17-19)8(6-16)13-18-10-4-2-3-5-11(10)21-13/h2-5,7-8H,1H3
InChIKeyGJVRPKWEDVTUPV-UHFFFAOYSA-N
XLogP2.70
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.77
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(1,3-benzothiazol-2-yl)-2-(5-chloro-1-methyl-6-oxopyridazin-4-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

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)acetonitrile?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)acetonitrile (CID 4289793) is 2-(1,3-benzothiazol-2-yl)-2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)acetonitrile.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)acetonitrile?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)acetonitrile is Cn1ncc(C(C#N)c2nc3ccccc3s2)c(Cl)c1=O.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)acetonitrile?
The InChIKey is GJVRPKWEDVTUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN4OS/c1-19-14(20)12(15)9(7-17-19)8(6-16)13-18-10-4-2-3-5-11(10)21-13/h2-5,7-8H,1H3.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)acetonitrile?
2-(1,3-benzothiazol-2-yl)-2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)acetonitrile has a molecular weight of 316.77 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)acetonitrile is sourced from PubChem (CID 4289793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).