2-(1,3-benzothiazol-2-yl)-5-methyl-4-morpholin-4-yl-6-(trifluoromethyl)pyridazin-3-one

C17H15F3N4O2S — CID 3465079

IUPAC2-(1,3-benzothiazol-2-yl)-5-methyl-4-morpholin-4-yl-6-(trifluoromethyl)pyridazin-3-one
SMILESCc1c(C(F)(F)F)nn(-c2nc3ccccc3s2)c(=O)c1N1CCOCC1
InChIInChI=1S/C17H15F3N4O2S/c1-10-13(23-6-8-26-9-7-23)15(25)24(22-14(10)17(18,19)20)16-21-11-4-2-3-5-12(11)27-16/h2-5H,6-9H2,1H3
InChIKeyUHZOZKQPIIRUIH-UHFFFAOYSA-N
MW396.39 g/mol
LogP3.01
Rot. Bonds2

About 2-(1,3-benzothiazol-2-yl)-5-methyl-4-morpholin-4-yl-6-(trifluoromethyl)pyridazin-3-one

2-(1,3-benzothiazol-2-yl)-5-methyl-4-morpholin-4-yl-6-(trifluoromethyl)pyridazin-3-one (PubChem CID 3465079) has the molecular formula C17H15F3N4O2S and a molecular weight of 396.39 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-5-methyl-4-morpholin-4-yl-6-(trifluoromethyl)pyridazin-3-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-5-methyl-4-morpholin-4-yl-6-(trifluoromethyl)pyridazin-3-one
PubChem CID3465079
Molecular FormulaC17H15F3N4O2S
Molecular Weight396.39 g/mol
Exact Mass396.09
IUPAC Name2-(1,3-benzothiazol-2-yl)-5-methyl-4-morpholin-4-yl-6-(trifluoromethyl)pyridazin-3-one
SMILESCc1c(C(F)(F)F)nn(-c2nc3ccccc3s2)c(=O)c1N1CCOCC1
InChIInChI=1S/C17H15F3N4O2S/c1-10-13(23-6-8-26-9-7-23)15(25)24(22-14(10)17(18,19)20)16-21-11-4-2-3-5-12(11)27-16/h2-5H,6-9H2,1H3
InChIKeyUHZOZKQPIIRUIH-UHFFFAOYSA-N
XLogP3.01
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-5-methyl-4-morpholin-4-yl-6-(trifluoromethyl)pyridazin-3-one?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-5-methyl-4-morpholin-4-yl-6-(trifluoromethyl)pyridazin-3-one (CID 3465079) is 2-(1,3-benzothiazol-2-yl)-5-methyl-4-morpholin-4-yl-6-(trifluoromethyl)pyridazin-3-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-5-methyl-4-morpholin-4-yl-6-(trifluoromethyl)pyridazin-3-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-5-methyl-4-morpholin-4-yl-6-(trifluoromethyl)pyridazin-3-one is Cc1c(C(F)(F)F)nn(-c2nc3ccccc3s2)c(=O)c1N1CCOCC1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-5-methyl-4-morpholin-4-yl-6-(trifluoromethyl)pyridazin-3-one?
The InChIKey is UHZOZKQPIIRUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O2S/c1-10-13(23-6-8-26-9-7-23)15(25)24(22-14(10)17(18,19)20)16-21-11-4-2-3-5-12(11)27-16/h2-5H,6-9H2,1H3.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-5-methyl-4-morpholin-4-yl-6-(trifluoromethyl)pyridazin-3-one?
2-(1,3-benzothiazol-2-yl)-5-methyl-4-morpholin-4-yl-6-(trifluoromethyl)pyridazin-3-one has a molecular weight of 396.39 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-5-methyl-4-morpholin-4-yl-6-(trifluoromethyl)pyridazin-3-one is sourced from PubChem (CID 3465079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).