6-(1,3-benzothiazol-2-ylsulfanyl)-5-methyl-2-(4-methylphenyl)-3-oxopyridazine-4-carbonitrile

C20H14N4OS2 — CID 53242496

IUPAC6-(1,3-benzothiazol-2-ylsulfanyl)-5-methyl-2-(4-methylphenyl)-3-oxopyridazine-4-carbonitrile
SMILESCc1ccc(-n2nc(Sc3nc4ccccc4s3)c(C)c(C#N)c2=O)cc1
InChIInChI=1S/C20H14N4OS2/c1-12-7-9-14(10-8-12)24-19(25)15(11-21)13(2)18(23-24)27-20-22-16-5-3-4-6-17(16)26-20/h3-10H,1-2H3
InChIKeyONYQITRRNHBXHT-UHFFFAOYSA-N
MW390.49 g/mol
LogP4.48
Rot. Bonds3

About 6-(1,3-benzothiazol-2-ylsulfanyl)-5-methyl-2-(4-methylphenyl)-3-oxopyridazine-4-carbonitrile

6-(1,3-benzothiazol-2-ylsulfanyl)-5-methyl-2-(4-methylphenyl)-3-oxopyridazine-4-carbonitrile (PubChem CID 53242496) has the molecular formula C20H14N4OS2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-2-ylsulfanyl)-5-methyl-2-(4-methylphenyl)-3-oxopyridazine-4-carbonitrile.

Molecular Properties

Compound Name6-(1,3-benzothiazol-2-ylsulfanyl)-5-methyl-2-(4-methylphenyl)-3-oxopyridazine-4-carbonitrile
PubChem CID53242496
Molecular FormulaC20H14N4OS2
Molecular Weight390.49 g/mol
Exact Mass390.06
IUPAC Name6-(1,3-benzothiazol-2-ylsulfanyl)-5-methyl-2-(4-methylphenyl)-3-oxopyridazine-4-carbonitrile
SMILESCc1ccc(-n2nc(Sc3nc4ccccc4s3)c(C)c(C#N)c2=O)cc1
InChIInChI=1S/C20H14N4OS2/c1-12-7-9-14(10-8-12)24-19(25)15(11-21)13(2)18(23-24)27-20-22-16-5-3-4-6-17(16)26-20/h3-10H,1-2H3
InChIKeyONYQITRRNHBXHT-UHFFFAOYSA-N
XLogP4.48
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-2-ylsulfanyl)-5-methyl-2-(4-methylphenyl)-3-oxopyridazine-4-carbonitrile?
The IUPAC name of 6-(1,3-benzothiazol-2-ylsulfanyl)-5-methyl-2-(4-methylphenyl)-3-oxopyridazine-4-carbonitrile (CID 53242496) is 6-(1,3-benzothiazol-2-ylsulfanyl)-5-methyl-2-(4-methylphenyl)-3-oxopyridazine-4-carbonitrile.
What is the SMILES notation for 6-(1,3-benzothiazol-2-ylsulfanyl)-5-methyl-2-(4-methylphenyl)-3-oxopyridazine-4-carbonitrile?
The canonical SMILES for 6-(1,3-benzothiazol-2-ylsulfanyl)-5-methyl-2-(4-methylphenyl)-3-oxopyridazine-4-carbonitrile is Cc1ccc(-n2nc(Sc3nc4ccccc4s3)c(C)c(C#N)c2=O)cc1.
What is the InChIKey of 6-(1,3-benzothiazol-2-ylsulfanyl)-5-methyl-2-(4-methylphenyl)-3-oxopyridazine-4-carbonitrile?
The InChIKey is ONYQITRRNHBXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4OS2/c1-12-7-9-14(10-8-12)24-19(25)15(11-21)13(2)18(23-24)27-20-22-16-5-3-4-6-17(16)26-20/h3-10H,1-2H3.
What are the key properties of 6-(1,3-benzothiazol-2-ylsulfanyl)-5-methyl-2-(4-methylphenyl)-3-oxopyridazine-4-carbonitrile?
6-(1,3-benzothiazol-2-ylsulfanyl)-5-methyl-2-(4-methylphenyl)-3-oxopyridazine-4-carbonitrile has a molecular weight of 390.49 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzothiazol-2-ylsulfanyl)-5-methyl-2-(4-methylphenyl)-3-oxopyridazine-4-carbonitrile is sourced from PubChem (CID 53242496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).