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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Related Compounds

(3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 1038336
2-(1,3-benzothiazol-2-ylsulfanyl)-3-methylbenzonitrile
CID 107110768
2-(3,7-dimethylquinolin-2-yl)sulfanyl-1,3-benzothiazole
CID 2313642
2-[[10-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methylsulfanyl]-1,3-benzothiazole
CID 2042803
2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 9241601
1-(4-bromophenyl)-4-methyl-6-oxopyridazine-3,5-dicarbonitrile
CID 593406
2-(1,3-benzothiazol-2-ylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
CID 60678696
6-ethylsulfonyl-5-methyl-3-oxo-2-phenylpyridazine-4-carbonitrile
CID 22112754
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1,3-benzothiazole
CID 21234014
3-(1,3-benzothiazol-2-ylsulfanyl)-1-ethylquinolin-4-one
CID 166442263
4-(1,3-benzothiazol-2-ylmethylsulfanyl)-2-phenylphthalazin-1-one
CID 71338251
2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbut-2-enenitrile
CID 2340878

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).