(E)-N-methoxy-1-[4-[3-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxan-4-yl]methanimine

C23H25N3O2S — CID 11281242

IUPAC(E)-N-methoxy-1-[4-[3-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxan-4-yl]methanimine
SMILESCO/N=C/C1(c2cccc(Sc3ccc(-n4ccnc4C)cc3)c2)CCOCC1
InChIInChI=1S/C23H25N3O2S/c1-18-24-12-13-26(18)20-6-8-21(9-7-20)29-22-5-3-4-19(16-22)23(17-25-27-2)10-14-28-15-11-23/h3-9,12-13,16-17H,10-11,14-15H2,1-2H3/b25-17+
InChIKeyMFDRVJVFAWBQQJ-KOEQRZSOSA-N
MW407.54 g/mol
LogP5.01
Rot. Bonds6

About (E)-N-methoxy-1-[4-[3-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxan-4-yl]methanimine

(E)-N-methoxy-1-[4-[3-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxan-4-yl]methanimine (PubChem CID 11281242) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is (E)-N-methoxy-1-[4-[3-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxan-4-yl]methanimine.

Molecular Properties

Compound Name(E)-N-methoxy-1-[4-[3-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxan-4-yl]methanimine
PubChem CID11281242
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC Name(E)-N-methoxy-1-[4-[3-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxan-4-yl]methanimine
SMILESCO/N=C/C1(c2cccc(Sc3ccc(-n4ccnc4C)cc3)c2)CCOCC1
InChIInChI=1S/C23H25N3O2S/c1-18-24-12-13-26(18)20-6-8-21(9-7-20)29-22-5-3-4-19(16-22)23(17-25-27-2)10-14-28-15-11-23/h3-9,12-13,16-17H,10-11,14-15H2,1-2H3/b25-17+
InChIKeyMFDRVJVFAWBQQJ-KOEQRZSOSA-N
XLogP5.01
TPSA48.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.54
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)-N-methoxy-1-[4-[3-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxan-4-yl]methanimine?
The IUPAC name of (E)-N-methoxy-1-[4-[3-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxan-4-yl]methanimine (CID 11281242) is (E)-N-methoxy-1-[4-[3-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxan-4-yl]methanimine.
What is the SMILES notation for (E)-N-methoxy-1-[4-[3-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxan-4-yl]methanimine?
The canonical SMILES for (E)-N-methoxy-1-[4-[3-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxan-4-yl]methanimine is CO/N=C/C1(c2cccc(Sc3ccc(-n4ccnc4C)cc3)c2)CCOCC1.
What is the InChIKey of (E)-N-methoxy-1-[4-[3-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxan-4-yl]methanimine?
The InChIKey is MFDRVJVFAWBQQJ-KOEQRZSOSA-N. The full InChI is InChI=1S/C23H25N3O2S/c1-18-24-12-13-26(18)20-6-8-21(9-7-20)29-22-5-3-4-19(16-22)23(17-25-27-2)10-14-28-15-11-23/h3-9,12-13,16-17H,10-11,14-15H2,1-2H3/b25-17+.
What are the key properties of (E)-N-methoxy-1-[4-[3-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxan-4-yl]methanimine?
(E)-N-methoxy-1-[4-[3-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxan-4-yl]methanimine has a molecular weight of 407.54 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methoxy-1-[4-[3-[4-(2-methylimidazol-1-yl)phenyl]sulfanylphenyl]oxan-4-yl]methanimine is sourced from PubChem (CID 11281242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).