(E)-1-[5-ethyl-6-(5-methyl-1,3-benzoxazol-2-yl)-3-pyridinyl]-N-(2,2,2-trifluoroethoxy)methanimine;sulfur dioxide

C18H16F3N3O4S — CID 172971144

IUPAC(E)-1-[5-ethyl-6-(5-methyl-1,3-benzoxazol-2-yl)-3-pyridinyl]-N-(2,2,2-trifluoroethoxy)methanimine;sulfur dioxide
SMILESCCc1cc(/C=N/OCC(F)(F)F)cnc1-c1nc2cc(C)ccc2o1.O=S=O
InChIInChI=1S/C18H16F3N3O2.O2S/c1-3-13-7-12(9-23-25-10-18(19,20)21)8-22-16(13)17-24-14-6-11(2)4-5-15(14)26-17;1-3-2/h4-9H,3,10H2,1-2H3;/b23-9+;
InChIKeyOVFUENXWAKCGIR-QCAXIDIISA-N
MW427.40 g/mol
LogP4.00
Rot. Bonds5

About (E)-1-[5-ethyl-6-(5-methyl-1,3-benzoxazol-2-yl)-3-pyridinyl]-N-(2,2,2-trifluoroethoxy)methanimine;sulfur dioxide

(E)-1-[5-ethyl-6-(5-methyl-1,3-benzoxazol-2-yl)-3-pyridinyl]-N-(2,2,2-trifluoroethoxy)methanimine;sulfur dioxide (PubChem CID 172971144) has the molecular formula C18H16F3N3O4S and a molecular weight of 427.40 g/mol. Its IUPAC name is (E)-1-[5-ethyl-6-(5-methyl-1,3-benzoxazol-2-yl)-3-pyridinyl]-N-(2,2,2-trifluoroethoxy)methanimine;sulfur dioxide.

Molecular Properties

Compound Name(E)-1-[5-ethyl-6-(5-methyl-1,3-benzoxazol-2-yl)-3-pyridinyl]-N-(2,2,2-trifluoroethoxy)methanimine;sulfur dioxide
PubChem CID172971144
Molecular FormulaC18H16F3N3O4S
Molecular Weight427.40 g/mol
Exact Mass427.08
IUPAC Name(E)-1-[5-ethyl-6-(5-methyl-1,3-benzoxazol-2-yl)-3-pyridinyl]-N-(2,2,2-trifluoroethoxy)methanimine;sulfur dioxide
SMILESCCc1cc(/C=N/OCC(F)(F)F)cnc1-c1nc2cc(C)ccc2o1.O=S=O
InChIInChI=1S/C18H16F3N3O2.O2S/c1-3-13-7-12(9-23-25-10-18(19,20)21)8-22-16(13)17-24-14-6-11(2)4-5-15(14)26-17;1-3-2/h4-9H,3,10H2,1-2H3;/b23-9+;
InChIKeyOVFUENXWAKCGIR-QCAXIDIISA-N
XLogP4.00
TPSA94.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.40
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[5-ethyl-6-(5-methyl-1,3-benzoxazol-2-yl)-3-pyridinyl]-N-(2,2,2-trifluoroethoxy)methanimine;sulfur dioxide?
The IUPAC name of (E)-1-[5-ethyl-6-(5-methyl-1,3-benzoxazol-2-yl)-3-pyridinyl]-N-(2,2,2-trifluoroethoxy)methanimine;sulfur dioxide (CID 172971144) is (E)-1-[5-ethyl-6-(5-methyl-1,3-benzoxazol-2-yl)-3-pyridinyl]-N-(2,2,2-trifluoroethoxy)methanimine;sulfur dioxide.
What is the SMILES notation for (E)-1-[5-ethyl-6-(5-methyl-1,3-benzoxazol-2-yl)-3-pyridinyl]-N-(2,2,2-trifluoroethoxy)methanimine;sulfur dioxide?
The canonical SMILES for (E)-1-[5-ethyl-6-(5-methyl-1,3-benzoxazol-2-yl)-3-pyridinyl]-N-(2,2,2-trifluoroethoxy)methanimine;sulfur dioxide is CCc1cc(/C=N/OCC(F)(F)F)cnc1-c1nc2cc(C)ccc2o1.O=S=O.
What is the InChIKey of (E)-1-[5-ethyl-6-(5-methyl-1,3-benzoxazol-2-yl)-3-pyridinyl]-N-(2,2,2-trifluoroethoxy)methanimine;sulfur dioxide?
The InChIKey is OVFUENXWAKCGIR-QCAXIDIISA-N. The full InChI is InChI=1S/C18H16F3N3O2.O2S/c1-3-13-7-12(9-23-25-10-18(19,20)21)8-22-16(13)17-24-14-6-11(2)4-5-15(14)26-17;1-3-2/h4-9H,3,10H2,1-2H3;/b23-9+;.
What are the key properties of (E)-1-[5-ethyl-6-(5-methyl-1,3-benzoxazol-2-yl)-3-pyridinyl]-N-(2,2,2-trifluoroethoxy)methanimine;sulfur dioxide?
(E)-1-[5-ethyl-6-(5-methyl-1,3-benzoxazol-2-yl)-3-pyridinyl]-N-(2,2,2-trifluoroethoxy)methanimine;sulfur dioxide has a molecular weight of 427.40 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[5-ethyl-6-(5-methyl-1,3-benzoxazol-2-yl)-3-pyridinyl]-N-(2,2,2-trifluoroethoxy)methanimine;sulfur dioxide is sourced from PubChem (CID 172971144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).