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

C11H10N4O3S2 — CID 139548129

IUPAC(6-cyanopyridazin-3-yl) 4-propan-2-yl-1,3-thiazole-2-sulfonate
SMILESCC(C)c1csc(S(=O)(=O)Oc2ccc(C#N)nn2)n1
InChIInChI=1S/C11H10N4O3S2/c1-7(2)9-6-19-11(13-9)20(16,17)18-10-4-3-8(5-12)14-15-10/h3-4,6-7H,1-2H3
InChIKeyBFMUWKCQJJSJHT-UHFFFAOYSA-N
MW310.36 g/mol
LogP1.70
Rot. Bonds4

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

(6-cyanopyridazin-3-yl) 4-propan-2-yl-1,3-thiazole-2-sulfonate (PubChem CID 139548129) has the molecular formula C11H10N4O3S2 and a molecular weight of 310.36 g/mol. Its IUPAC name is (6-cyanopyridazin-3-yl) 4-propan-2-yl-1,3-thiazole-2-sulfonate.

Molecular Properties

Compound Name(6-cyanopyridazin-3-yl) 4-propan-2-yl-1,3-thiazole-2-sulfonate
PubChem CID139548129
Molecular FormulaC11H10N4O3S2
Molecular Weight310.36 g/mol
Exact Mass310.02
IUPAC Name(6-cyanopyridazin-3-yl) 4-propan-2-yl-1,3-thiazole-2-sulfonate
SMILESCC(C)c1csc(S(=O)(=O)Oc2ccc(C#N)nn2)n1
InChIInChI=1S/C11H10N4O3S2/c1-7(2)9-6-19-11(13-9)20(16,17)18-10-4-3-8(5-12)14-15-10/h3-4,6-7H,1-2H3
InChIKeyBFMUWKCQJJSJHT-UHFFFAOYSA-N
XLogP1.70
TPSA105.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (6-cyanopyridazin-3-yl) 4-propan-2-yl-1,3-thiazole-2-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6-cyanopyridazin-3-yl) 4-propan-2-yl-1,3-thiazole-2-sulfonate?
The IUPAC name of (6-cyanopyridazin-3-yl) 4-propan-2-yl-1,3-thiazole-2-sulfonate (CID 139548129) is (6-cyanopyridazin-3-yl) 4-propan-2-yl-1,3-thiazole-2-sulfonate.
What is the SMILES notation for (6-cyanopyridazin-3-yl) 4-propan-2-yl-1,3-thiazole-2-sulfonate?
The canonical SMILES for (6-cyanopyridazin-3-yl) 4-propan-2-yl-1,3-thiazole-2-sulfonate is 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?
The InChIKey is BFMUWKCQJJSJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O3S2/c1-7(2)9-6-19-11(13-9)20(16,17)18-10-4-3-8(5-12)14-15-10/h3-4,6-7H,1-2H3.
What are the key properties of (6-cyanopyridazin-3-yl) 4-propan-2-yl-1,3-thiazole-2-sulfonate?
(6-cyanopyridazin-3-yl) 4-propan-2-yl-1,3-thiazole-2-sulfonate has a molecular weight of 310.36 g/mol, XLogP of 1.70, 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 is sourced from PubChem (CID 139548129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).