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

C14H18N4O3S2 — CID 164538281

IUPAC(6-cyanopyridazin-3-yl) (4-propan-2-yl-1,3-thiazol-2-yl)methanesulfonate;ethane
SMILESCC.CC(C)c1csc(CS(=O)(=O)Oc2ccc(C#N)nn2)n1
InChIInChI=1S/C12H12N4O3S2.C2H6/c1-8(2)10-6-20-12(14-10)7-21(17,18)19-11-4-3-9(5-13)15-16-11;1-2/h3-4,6,8H,7H2,1-2H3;1-2H3
InChIKeyNSYZXEQPZRUQIU-UHFFFAOYSA-N
MW354.46 g/mol
LogP2.86
Rot. Bonds5

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

(6-cyanopyridazin-3-yl) (4-propan-2-yl-1,3-thiazol-2-yl)methanesulfonate;ethane (PubChem CID 164538281) has the molecular formula C14H18N4O3S2 and a molecular weight of 354.46 g/mol. Its IUPAC name is (6-cyanopyridazin-3-yl) (4-propan-2-yl-1,3-thiazol-2-yl)methanesulfonate;ethane.

Molecular Properties

Compound Name(6-cyanopyridazin-3-yl) (4-propan-2-yl-1,3-thiazol-2-yl)methanesulfonate;ethane
PubChem CID164538281
Molecular FormulaC14H18N4O3S2
Molecular Weight354.46 g/mol
Exact Mass354.08
IUPAC Name(6-cyanopyridazin-3-yl) (4-propan-2-yl-1,3-thiazol-2-yl)methanesulfonate;ethane
SMILESCC.CC(C)c1csc(CS(=O)(=O)Oc2ccc(C#N)nn2)n1
InChIInChI=1S/C12H12N4O3S2.C2H6/c1-8(2)10-6-20-12(14-10)7-21(17,18)19-11-4-3-9(5-13)15-16-11;1-2/h3-4,6,8H,7H2,1-2H3;1-2H3
InChIKeyNSYZXEQPZRUQIU-UHFFFAOYSA-N
XLogP2.86
TPSA105.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 52.86
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

CID 139548129
CID 139548129
CID 139548248
CID 139548248
CID 142616833
CID 142616833
CID 145425872
CID 145425872
CID 145426007
CID 145426007
CID 164538241
CID 164538241

Frequently Asked Questions

What is the IUPAC name of (6-cyanopyridazin-3-yl) (4-propan-2-yl-1,3-thiazol-2-yl)methanesulfonate;ethane?
The IUPAC name of (6-cyanopyridazin-3-yl) (4-propan-2-yl-1,3-thiazol-2-yl)methanesulfonate;ethane (CID 164538281) is (6-cyanopyridazin-3-yl) (4-propan-2-yl-1,3-thiazol-2-yl)methanesulfonate;ethane.
What is the SMILES notation for (6-cyanopyridazin-3-yl) (4-propan-2-yl-1,3-thiazol-2-yl)methanesulfonate;ethane?
The canonical SMILES for (6-cyanopyridazin-3-yl) (4-propan-2-yl-1,3-thiazol-2-yl)methanesulfonate;ethane is CC.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;ethane?
The InChIKey is NSYZXEQPZRUQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3S2.C2H6/c1-8(2)10-6-20-12(14-10)7-21(17,18)19-11-4-3-9(5-13)15-16-11;1-2/h3-4,6,8H,7H2,1-2H3;1-2H3.
What are the key properties of (6-cyanopyridazin-3-yl) (4-propan-2-yl-1,3-thiazol-2-yl)methanesulfonate;ethane?
(6-cyanopyridazin-3-yl) (4-propan-2-yl-1,3-thiazol-2-yl)methanesulfonate;ethane has a molecular weight of 354.46 g/mol, XLogP of 2.86, 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;ethane is sourced from PubChem (CID 164538281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).