(6-cyanopyridazin-3-yl) (4-propan-2-yl-1,3-thiazol-2-yl)methanesulfonate

C12H12N4O3S2 — CID 139548248

IUPAC(6-cyanopyridazin-3-yl) (4-propan-2-yl-1,3-thiazol-2-yl)methanesulfonate
SMILESCC(C)c1csc(CS(=O)(=O)Oc2ccc(C#N)nn2)n1
InChIInChI=1S/C12H12N4O3S2/c1-8(2)10-6-20-12(14-10)7-21(17,18)19-11-4-3-9(5-13)15-16-11/h3-4,6,8H,7H2,1-2H3
InChIKeyNWMCMEPEGLGQIU-UHFFFAOYSA-N
MW324.39 g/mol
LogP1.84
Rot. Bonds5

About (6-cyanopyridazin-3-yl) (4-propan-2-yl-1,3-thiazol-2-yl)methanesulfonate

(6-cyanopyridazin-3-yl) (4-propan-2-yl-1,3-thiazol-2-yl)methanesulfonate (PubChem CID 139548248) has the molecular formula C12H12N4O3S2 and a molecular weight of 324.39 g/mol. Its IUPAC name is (6-cyanopyridazin-3-yl) (4-propan-2-yl-1,3-thiazol-2-yl)methanesulfonate.

Molecular Properties

Compound Name(6-cyanopyridazin-3-yl) (4-propan-2-yl-1,3-thiazol-2-yl)methanesulfonate
PubChem CID139548248
Molecular FormulaC12H12N4O3S2
Molecular Weight324.39 g/mol
Exact Mass324.04
IUPAC Name(6-cyanopyridazin-3-yl) (4-propan-2-yl-1,3-thiazol-2-yl)methanesulfonate
SMILESCC(C)c1csc(CS(=O)(=O)Oc2ccc(C#N)nn2)n1
InChIInChI=1S/C12H12N4O3S2/c1-8(2)10-6-20-12(14-10)7-21(17,18)19-11-4-3-9(5-13)15-16-11/h3-4,6,8H,7H2,1-2H3
InChIKeyNWMCMEPEGLGQIU-UHFFFAOYSA-N
XLogP1.84
TPSA105.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 51.84
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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Related Compounds

(6-Cyanopyridazin-3-yl) 4-propan-2-yl-1,3-thiazole-2-sulfonate
CID 139548129
6-[(4-Propan-2-yl-1,3-thiazol-2-yl)methylsulfanyloxy]pyridazine-3-carbonitrile
CID 142616833
6-[(4-Propan-2-yl-1,3-thiazol-2-yl)sulfanyloxy]pyridazine-3-carbonitrile
CID 145425872
(6-Cyanopyridazin-3-yl) formate;2-ethyl-4-propan-2-yl-1,3-thiazole
CID 145426007
(6-Cyanopyridazin-3-yl) 4-propan-2-yl-1,3-thiazole-2-sulfonate;ethane
CID 164538241
(6-Cyanopyridazin-3-yl) (4-propan-2-yl-1,3-thiazol-2-yl)methanesulfonate;ethane
CID 164538281
2-[2-(6-Methoxypyridazin-3-yl)-1,3-thiazol-4-yl]acetonitrile
CID 103375229

Frequently Asked Questions

What is the IUPAC name of (6-cyanopyridazin-3-yl) (4-propan-2-yl-1,3-thiazol-2-yl)methanesulfonate?
The IUPAC name of (6-cyanopyridazin-3-yl) (4-propan-2-yl-1,3-thiazol-2-yl)methanesulfonate (CID 139548248) is (6-cyanopyridazin-3-yl) (4-propan-2-yl-1,3-thiazol-2-yl)methanesulfonate.
What is the SMILES notation for (6-cyanopyridazin-3-yl) (4-propan-2-yl-1,3-thiazol-2-yl)methanesulfonate?
The canonical SMILES for (6-cyanopyridazin-3-yl) (4-propan-2-yl-1,3-thiazol-2-yl)methanesulfonate is CC(C)c1csc(CS(=O)(=O)Oc2ccc(C#N)nn2)n1.
What is the InChIKey of (6-cyanopyridazin-3-yl) (4-propan-2-yl-1,3-thiazol-2-yl)methanesulfonate?
The InChIKey is NWMCMEPEGLGQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3S2/c1-8(2)10-6-20-12(14-10)7-21(17,18)19-11-4-3-9(5-13)15-16-11/h3-4,6,8H,7H2,1-2H3.
What are the key properties of (6-cyanopyridazin-3-yl) (4-propan-2-yl-1,3-thiazol-2-yl)methanesulfonate?
(6-cyanopyridazin-3-yl) (4-propan-2-yl-1,3-thiazol-2-yl)methanesulfonate has a molecular weight of 324.39 g/mol, XLogP of 1.84, 5 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-thiazol-2-yl)methanesulfonate is sourced from PubChem (CID 139548248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).