2-[[2-[(1S)-1-ethoxyethyl]-1,3-thiazol-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one

C13H14F3N3O2S — CID 97242159

IUPAC2-[[2-[(1S)-1-ethoxyethyl]-1,3-thiazol-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one
SMILESCCO[C@@H](C)c1nc(Cn2nc(C(F)(F)F)ccc2=O)cs1
InChIInChI=1S/C13H14F3N3O2S/c1-3-21-8(2)12-17-9(7-22-12)6-19-11(20)5-4-10(18-19)13(14,15)16/h4-5,7-8H,3,6H2,1-2H3/t8-/m0/s1
InChIKeyGOPFCJSCPOWHJV-QMMMGPOBSA-N
MW333.34 g/mol
LogP2.86
Rot. Bonds5

About 2-[[2-[(1S)-1-ethoxyethyl]-1,3-thiazol-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one

2-[[2-[(1S)-1-ethoxyethyl]-1,3-thiazol-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one (PubChem CID 97242159) has the molecular formula C13H14F3N3O2S and a molecular weight of 333.34 g/mol. Its IUPAC name is 2-[[2-[(1S)-1-ethoxyethyl]-1,3-thiazol-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[[2-[(1S)-1-ethoxyethyl]-1,3-thiazol-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one
PubChem CID97242159
Molecular FormulaC13H14F3N3O2S
Molecular Weight333.34 g/mol
Exact Mass333.08
IUPAC Name2-[[2-[(1S)-1-ethoxyethyl]-1,3-thiazol-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one
SMILESCCO[C@@H](C)c1nc(Cn2nc(C(F)(F)F)ccc2=O)cs1
InChIInChI=1S/C13H14F3N3O2S/c1-3-21-8(2)12-17-9(7-22-12)6-19-11(20)5-4-10(18-19)13(14,15)16/h4-5,7-8H,3,6H2,1-2H3/t8-/m0/s1
InChIKeyGOPFCJSCPOWHJV-QMMMGPOBSA-N
XLogP2.86
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(1S)-1-ethoxyethyl]-1,3-thiazol-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one?
The IUPAC name of 2-[[2-[(1S)-1-ethoxyethyl]-1,3-thiazol-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one (CID 97242159) is 2-[[2-[(1S)-1-ethoxyethyl]-1,3-thiazol-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one.
What is the SMILES notation for 2-[[2-[(1S)-1-ethoxyethyl]-1,3-thiazol-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one?
The canonical SMILES for 2-[[2-[(1S)-1-ethoxyethyl]-1,3-thiazol-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one is CCO[C@@H](C)c1nc(Cn2nc(C(F)(F)F)ccc2=O)cs1.
What is the InChIKey of 2-[[2-[(1S)-1-ethoxyethyl]-1,3-thiazol-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one?
The InChIKey is GOPFCJSCPOWHJV-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H14F3N3O2S/c1-3-21-8(2)12-17-9(7-22-12)6-19-11(20)5-4-10(18-19)13(14,15)16/h4-5,7-8H,3,6H2,1-2H3/t8-/m0/s1.
What are the key properties of 2-[[2-[(1S)-1-ethoxyethyl]-1,3-thiazol-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one?
2-[[2-[(1S)-1-ethoxyethyl]-1,3-thiazol-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one has a molecular weight of 333.34 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(1S)-1-ethoxyethyl]-1,3-thiazol-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one is sourced from PubChem (CID 97242159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).