5,6-dimethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-oxopyridazine-4-carbonitrile

C18H16N4OS — CID 51106408

IUPAC5,6-dimethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-oxopyridazine-4-carbonitrile
SMILESCc1nc(-c2ccccc2)sc1Cn1nc(C)c(C)c(C#N)c1=O
InChIInChI=1S/C18H16N4OS/c1-11-12(2)21-22(18(23)15(11)9-19)10-16-13(3)20-17(24-16)14-7-5-4-6-8-14/h4-8H,10H2,1-3H3
InChIKeyLYJMEOMCTVKVIM-UHFFFAOYSA-N
MW336.42 g/mol
LogP3.21
Rot. Bonds3

About 5,6-dimethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-oxopyridazine-4-carbonitrile

5,6-dimethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-oxopyridazine-4-carbonitrile (PubChem CID 51106408) has the molecular formula C18H16N4OS and a molecular weight of 336.42 g/mol. Its IUPAC name is 5,6-dimethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-oxopyridazine-4-carbonitrile.

Molecular Properties

Compound Name5,6-dimethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-oxopyridazine-4-carbonitrile
PubChem CID51106408
Molecular FormulaC18H16N4OS
Molecular Weight336.42 g/mol
Exact Mass336.10
IUPAC Name5,6-dimethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-oxopyridazine-4-carbonitrile
SMILESCc1nc(-c2ccccc2)sc1Cn1nc(C)c(C)c(C#N)c1=O
InChIInChI=1S/C18H16N4OS/c1-11-12(2)21-22(18(23)15(11)9-19)10-16-13(3)20-17(24-16)14-7-5-4-6-8-14/h4-8H,10H2,1-3H3
InChIKeyLYJMEOMCTVKVIM-UHFFFAOYSA-N
XLogP3.21
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-oxopyridazine-4-carbonitrile?
The IUPAC name of 5,6-dimethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-oxopyridazine-4-carbonitrile (CID 51106408) is 5,6-dimethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-oxopyridazine-4-carbonitrile.
What is the SMILES notation for 5,6-dimethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-oxopyridazine-4-carbonitrile?
The canonical SMILES for 5,6-dimethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-oxopyridazine-4-carbonitrile is Cc1nc(-c2ccccc2)sc1Cn1nc(C)c(C)c(C#N)c1=O.
What is the InChIKey of 5,6-dimethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-oxopyridazine-4-carbonitrile?
The InChIKey is LYJMEOMCTVKVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4OS/c1-11-12(2)21-22(18(23)15(11)9-19)10-16-13(3)20-17(24-16)14-7-5-4-6-8-14/h4-8H,10H2,1-3H3.
What are the key properties of 5,6-dimethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-oxopyridazine-4-carbonitrile?
5,6-dimethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-oxopyridazine-4-carbonitrile has a molecular weight of 336.42 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-oxopyridazine-4-carbonitrile is sourced from PubChem (CID 51106408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).