(1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-[(4E)-5-oxo-1-phenyl-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylethanimidate

C20H18N6O3S2 — CID 53294464

IUPAC(1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-[(4E)-5-oxo-1-phenyl-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylethanimidate
SMILESCN(C)[n+]1cc(/N=C(/[O-])CSC2=N/C(=C/c3cccs3)C(=O)N2c2ccccc2)on1
InChIInChI=1S/C20H18N6O3S2/c1-24(2)25-12-18(29-23-25)22-17(27)13-31-20-21-16(11-15-9-6-10-30-15)19(28)26(20)14-7-4-3-5-8-14/h3-12H,13H2,1-2H3/b16-11+
InChIKeyZHVHRMIFFZLJJG-LFIBNONCSA-N
MW454.54 g/mol
LogP1.79
Rot. Bonds6

About (1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-[(4E)-5-oxo-1-phenyl-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylethanimidate

(1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-[(4E)-5-oxo-1-phenyl-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylethanimidate (PubChem CID 53294464) has the molecular formula C20H18N6O3S2 and a molecular weight of 454.54 g/mol. Its IUPAC name is (1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-[(4E)-5-oxo-1-phenyl-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylethanimidate.

Molecular Properties

Compound Name(1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-[(4E)-5-oxo-1-phenyl-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylethanimidate
PubChem CID53294464
Molecular FormulaC20H18N6O3S2
Molecular Weight454.54 g/mol
Exact Mass454.09
IUPAC Name(1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-[(4E)-5-oxo-1-phenyl-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylethanimidate
SMILESCN(C)[n+]1cc(/N=C(/[O-])CSC2=N/C(=C/c3cccs3)C(=O)N2c2ccccc2)on1
InChIInChI=1S/C20H18N6O3S2/c1-24(2)25-12-18(29-23-25)22-17(27)13-31-20-21-16(11-15-9-6-10-30-15)19(28)26(20)14-7-4-3-5-8-14/h3-12H,13H2,1-2H3/b16-11+
InChIKeyZHVHRMIFFZLJJG-LFIBNONCSA-N
XLogP1.79
TPSA101.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.54
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-[(4E)-5-oxo-1-phenyl-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylethanimidate?
The IUPAC name of (1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-[(4E)-5-oxo-1-phenyl-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylethanimidate (CID 53294464) is (1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-[(4E)-5-oxo-1-phenyl-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylethanimidate.
What is the SMILES notation for (1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-[(4E)-5-oxo-1-phenyl-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylethanimidate?
The canonical SMILES for (1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-[(4E)-5-oxo-1-phenyl-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylethanimidate is CN(C)[n+]1cc(/N=C(/[O-])CSC2=N/C(=C/c3cccs3)C(=O)N2c2ccccc2)on1.
What is the InChIKey of (1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-[(4E)-5-oxo-1-phenyl-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylethanimidate?
The InChIKey is ZHVHRMIFFZLJJG-LFIBNONCSA-N. The full InChI is InChI=1S/C20H18N6O3S2/c1-24(2)25-12-18(29-23-25)22-17(27)13-31-20-21-16(11-15-9-6-10-30-15)19(28)26(20)14-7-4-3-5-8-14/h3-12H,13H2,1-2H3/b16-11+.
What are the key properties of (1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-[(4E)-5-oxo-1-phenyl-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylethanimidate?
(1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-[(4E)-5-oxo-1-phenyl-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylethanimidate has a molecular weight of 454.54 g/mol, XLogP of 1.79, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-[(4E)-5-oxo-1-phenyl-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylethanimidate is sourced from PubChem (CID 53294464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).