(6-cyanopyridazin-3-yl) 4-propan-2-yl-1,3-thiazole-2-sulfonate;ethane

C13H16N4O3S2 — CID 164538241

IUPAC(6-cyanopyridazin-3-yl) 4-propan-2-yl-1,3-thiazole-2-sulfonate;ethane
SMILESCC.CC(C)c1csc(S(=O)(=O)Oc2ccc(C#N)nn2)n1
InChIInChI=1S/C11H10N4O3S2.C2H6/c1-7(2)9-6-19-11(13-9)20(16,17)18-10-4-3-8(5-12)14-15-10;1-2/h3-4,6-7H,1-2H3;1-2H3
InChIKeyXHXDQMJLKLOCHR-UHFFFAOYSA-N
MW340.43 g/mol
LogP2.72
Rot. Bonds4

About (6-cyanopyridazin-3-yl) 4-propan-2-yl-1,3-thiazole-2-sulfonate;ethane

(6-cyanopyridazin-3-yl) 4-propan-2-yl-1,3-thiazole-2-sulfonate;ethane (PubChem CID 164538241) has the molecular formula C13H16N4O3S2 and a molecular weight of 340.43 g/mol. Its IUPAC name is (6-cyanopyridazin-3-yl) 4-propan-2-yl-1,3-thiazole-2-sulfonate;ethane.

Molecular Properties

Compound Name(6-cyanopyridazin-3-yl) 4-propan-2-yl-1,3-thiazole-2-sulfonate;ethane
PubChem CID164538241
Molecular FormulaC13H16N4O3S2
Molecular Weight340.43 g/mol
Exact Mass340.07
IUPAC Name(6-cyanopyridazin-3-yl) 4-propan-2-yl-1,3-thiazole-2-sulfonate;ethane
SMILESCC.CC(C)c1csc(S(=O)(=O)Oc2ccc(C#N)nn2)n1
InChIInChI=1S/C11H10N4O3S2.C2H6/c1-7(2)9-6-19-11(13-9)20(16,17)18-10-4-3-8(5-12)14-15-10;1-2/h3-4,6-7H,1-2H3;1-2H3
InChIKeyXHXDQMJLKLOCHR-UHFFFAOYSA-N
XLogP2.72
TPSA105.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-cyanopyridazin-3-yl) 4-propan-2-yl-1,3-thiazole-2-sulfonate;ethane?
The IUPAC name of (6-cyanopyridazin-3-yl) 4-propan-2-yl-1,3-thiazole-2-sulfonate;ethane (CID 164538241) is (6-cyanopyridazin-3-yl) 4-propan-2-yl-1,3-thiazole-2-sulfonate;ethane.
What is the SMILES notation for (6-cyanopyridazin-3-yl) 4-propan-2-yl-1,3-thiazole-2-sulfonate;ethane?
The canonical SMILES for (6-cyanopyridazin-3-yl) 4-propan-2-yl-1,3-thiazole-2-sulfonate;ethane is CC.CC(C)c1csc(S(=O)(=O)Oc2ccc(C#N)nn2)n1.
What is the InChIKey of (6-cyanopyridazin-3-yl) 4-propan-2-yl-1,3-thiazole-2-sulfonate;ethane?
The InChIKey is XHXDQMJLKLOCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O3S2.C2H6/c1-7(2)9-6-19-11(13-9)20(16,17)18-10-4-3-8(5-12)14-15-10;1-2/h3-4,6-7H,1-2H3;1-2H3.
What are the key properties of (6-cyanopyridazin-3-yl) 4-propan-2-yl-1,3-thiazole-2-sulfonate;ethane?
(6-cyanopyridazin-3-yl) 4-propan-2-yl-1,3-thiazole-2-sulfonate;ethane has a molecular weight of 340.43 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6-cyanopyridazin-3-yl) 4-propan-2-yl-1,3-thiazole-2-sulfonate;ethane is sourced from PubChem (CID 164538241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).