2-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid

C12H10N4O2S2 — CID 80512838

IUPAC2-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(Sc2nnc(C)c(C)c2C#N)sc1C(=O)O
InChIInChI=1S/C12H10N4O2S2/c1-5-6(2)15-16-10(8(5)4-13)20-12-14-7(3)9(19-12)11(17)18/h1-3H3,(H,17,18)
InChIKeyYYRGQEBFPCCTNO-UHFFFAOYSA-N
MW306.37 g/mol
LogP2.58
Rot. Bonds3

About 2-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid

2-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 80512838) has the molecular formula C12H10N4O2S2 and a molecular weight of 306.37 g/mol. Its IUPAC name is 2-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID80512838
Molecular FormulaC12H10N4O2S2
Molecular Weight306.37 g/mol
Exact Mass306.02
IUPAC Name2-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(Sc2nnc(C)c(C)c2C#N)sc1C(=O)O
InChIInChI=1S/C12H10N4O2S2/c1-5-6(2)15-16-10(8(5)4-13)20-12-14-7(3)9(19-12)11(17)18/h1-3H3,(H,17,18)
InChIKeyYYRGQEBFPCCTNO-UHFFFAOYSA-N
XLogP2.58
TPSA99.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid (CID 80512838) is 2-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(Sc2nnc(C)c(C)c2C#N)sc1C(=O)O.
What is the InChIKey of 2-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is YYRGQEBFPCCTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O2S2/c1-5-6(2)15-16-10(8(5)4-13)20-12-14-7(3)9(19-12)11(17)18/h1-3H3,(H,17,18).
What are the key properties of 2-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid?
2-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 306.37 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 80512838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).