8-(2-methylperoxyethyl)-6-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]pyrazino[2,3-d]pyridazin-5-one

C18H14F3N5O3S — CID 90336359

IUPAC8-(2-methylperoxyethyl)-6-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]pyrazino[2,3-d]pyridazin-5-one
SMILESCOOCCc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2nccnc12
InChIInChI=1S/C18H14F3N5O3S/c1-28-29-7-4-11-15-16(23-6-5-22-15)17(27)26(25-11)9-14-24-12-8-10(18(19,20)21)2-3-13(12)30-14/h2-3,5-6,8H,4,7,9H2,1H3
InChIKeyRLDPHEFWNPAURD-UHFFFAOYSA-N
MW437.40 g/mol
LogP2.98
Rot. Bonds6

About 8-(2-methylperoxyethyl)-6-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]pyrazino[2,3-d]pyridazin-5-one

8-(2-methylperoxyethyl)-6-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]pyrazino[2,3-d]pyridazin-5-one (PubChem CID 90336359) has the molecular formula C18H14F3N5O3S and a molecular weight of 437.40 g/mol. Its IUPAC name is 8-(2-methylperoxyethyl)-6-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]pyrazino[2,3-d]pyridazin-5-one.

Molecular Properties

Compound Name8-(2-methylperoxyethyl)-6-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]pyrazino[2,3-d]pyridazin-5-one
PubChem CID90336359
Molecular FormulaC18H14F3N5O3S
Molecular Weight437.40 g/mol
Exact Mass437.08
IUPAC Name8-(2-methylperoxyethyl)-6-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]pyrazino[2,3-d]pyridazin-5-one
SMILESCOOCCc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2nccnc12
InChIInChI=1S/C18H14F3N5O3S/c1-28-29-7-4-11-15-16(23-6-5-22-15)17(27)26(25-11)9-14-24-12-8-10(18(19,20)21)2-3-13(12)30-14/h2-3,5-6,8H,4,7,9H2,1H3
InChIKeyRLDPHEFWNPAURD-UHFFFAOYSA-N
XLogP2.98
TPSA92.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.40
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(2-methylperoxyethyl)-6-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]pyrazino[2,3-d]pyridazin-5-one?
The IUPAC name of 8-(2-methylperoxyethyl)-6-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]pyrazino[2,3-d]pyridazin-5-one (CID 90336359) is 8-(2-methylperoxyethyl)-6-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]pyrazino[2,3-d]pyridazin-5-one.
What is the SMILES notation for 8-(2-methylperoxyethyl)-6-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]pyrazino[2,3-d]pyridazin-5-one?
The canonical SMILES for 8-(2-methylperoxyethyl)-6-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]pyrazino[2,3-d]pyridazin-5-one is COOCCc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2nccnc12.
What is the InChIKey of 8-(2-methylperoxyethyl)-6-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]pyrazino[2,3-d]pyridazin-5-one?
The InChIKey is RLDPHEFWNPAURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N5O3S/c1-28-29-7-4-11-15-16(23-6-5-22-15)17(27)26(25-11)9-14-24-12-8-10(18(19,20)21)2-3-13(12)30-14/h2-3,5-6,8H,4,7,9H2,1H3.
What are the key properties of 8-(2-methylperoxyethyl)-6-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]pyrazino[2,3-d]pyridazin-5-one?
8-(2-methylperoxyethyl)-6-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]pyrazino[2,3-d]pyridazin-5-one has a molecular weight of 437.40 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methylperoxyethyl)-6-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]pyrazino[2,3-d]pyridazin-5-one is sourced from PubChem (CID 90336359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).