(1E)-2-[(4E)-4-[[4-(diethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]ethanimidate

C26H29N7O3S — CID 53294478

IUPAC(1E)-2-[(4E)-4-[[4-(diethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]ethanimidate
SMILESCCN(CC)c1ccc(/C=C2/N=C(SC/C([O-])=N\c3c[n+](N(C)C)no3)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C26H29N7O3S/c1-5-31(6-2)20-14-12-19(13-15-20)16-22-25(35)33(21-10-8-7-9-11-21)26(27-22)37-18-23(34)28-24-17-32(29-36-24)30(3)4/h7-17H,5-6,18H2,1-4H3/b22-16+
InChIKeyIPSLDSZMHOLGMW-CJLVFECKSA-N
MW519.63 g/mol
LogP2.57
Rot. Bonds9

About (1E)-2-[(4E)-4-[[4-(diethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]ethanimidate

(1E)-2-[(4E)-4-[[4-(diethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]ethanimidate (PubChem CID 53294478) has the molecular formula C26H29N7O3S and a molecular weight of 519.63 g/mol. Its IUPAC name is (1E)-2-[(4E)-4-[[4-(diethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]ethanimidate.

Molecular Properties

Compound Name(1E)-2-[(4E)-4-[[4-(diethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]ethanimidate
PubChem CID53294478
Molecular FormulaC26H29N7O3S
Molecular Weight519.63 g/mol
Exact Mass519.21
IUPAC Name(1E)-2-[(4E)-4-[[4-(diethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]ethanimidate
SMILESCCN(CC)c1ccc(/C=C2/N=C(SC/C([O-])=N\c3c[n+](N(C)C)no3)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C26H29N7O3S/c1-5-31(6-2)20-14-12-19(13-15-20)16-22-25(35)33(21-10-8-7-9-11-21)26(27-22)37-18-23(34)28-24-17-32(29-36-24)30(3)4/h7-17H,5-6,18H2,1-4H3/b22-16+
InChIKeyIPSLDSZMHOLGMW-CJLVFECKSA-N
XLogP2.57
TPSA104.48 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.63
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E)-2-[(4E)-4-[[4-(diethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]ethanimidate?
The IUPAC name of (1E)-2-[(4E)-4-[[4-(diethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]ethanimidate (CID 53294478) is (1E)-2-[(4E)-4-[[4-(diethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]ethanimidate.
What is the SMILES notation for (1E)-2-[(4E)-4-[[4-(diethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]ethanimidate?
The canonical SMILES for (1E)-2-[(4E)-4-[[4-(diethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]ethanimidate is CCN(CC)c1ccc(/C=C2/N=C(SC/C([O-])=N\c3c[n+](N(C)C)no3)N(c3ccccc3)C2=O)cc1.
What is the InChIKey of (1E)-2-[(4E)-4-[[4-(diethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]ethanimidate?
The InChIKey is IPSLDSZMHOLGMW-CJLVFECKSA-N. The full InChI is InChI=1S/C26H29N7O3S/c1-5-31(6-2)20-14-12-19(13-15-20)16-22-25(35)33(21-10-8-7-9-11-21)26(27-22)37-18-23(34)28-24-17-32(29-36-24)30(3)4/h7-17H,5-6,18H2,1-4H3/b22-16+.
What are the key properties of (1E)-2-[(4E)-4-[[4-(diethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]ethanimidate?
(1E)-2-[(4E)-4-[[4-(diethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]ethanimidate has a molecular weight of 519.63 g/mol, XLogP of 2.57, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-[(4E)-4-[[4-(diethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]ethanimidate is sourced from PubChem (CID 53294478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).