N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(E)-3-phenylprop-2-enylidene]imidazol-2-yl]sulfanylacetamide

C23H20N5O3S+ — CID 53293914

IUPACN-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(E)-3-phenylprop-2-enylidene]imidazol-2-yl]sulfanylacetamide
SMILESC[n+]1cc(NC(=O)CSC2=N/C(=C/C=C/c3ccccc3)C(=O)N2c2ccccc2)on1
InChIInChI=1S/C23H19N5O3S/c1-27-15-21(31-26-27)25-20(29)16-32-23-24-19(14-8-11-17-9-4-2-5-10-17)22(30)28(23)18-12-6-3-7-13-18/h2-15H,16H2,1H3/p+1/b11-8+,19-14+
InChIKeyZHJJZAJXXOIAOO-SFRRXYARSA-O
MW446.51 g/mol
LogP3.17
Rot. Bonds6

About N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(E)-3-phenylprop-2-enylidene]imidazol-2-yl]sulfanylacetamide

N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(E)-3-phenylprop-2-enylidene]imidazol-2-yl]sulfanylacetamide (PubChem CID 53293914) has the molecular formula C23H20N5O3S+ and a molecular weight of 446.51 g/mol. Its IUPAC name is N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(E)-3-phenylprop-2-enylidene]imidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(E)-3-phenylprop-2-enylidene]imidazol-2-yl]sulfanylacetamide
PubChem CID53293914
Molecular FormulaC23H20N5O3S+
Molecular Weight446.51 g/mol
Exact Mass446.13
IUPAC NameN-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(E)-3-phenylprop-2-enylidene]imidazol-2-yl]sulfanylacetamide
SMILESC[n+]1cc(NC(=O)CSC2=N/C(=C/C=C/c3ccccc3)C(=O)N2c2ccccc2)on1
InChIInChI=1S/C23H19N5O3S/c1-27-15-21(31-26-27)25-20(29)16-32-23-24-19(14-8-11-17-9-4-2-5-10-17)22(30)28(23)18-12-6-3-7-13-18/h2-15H,16H2,1H3/p+1/b11-8+,19-14+
InChIKeyZHJJZAJXXOIAOO-SFRRXYARSA-O
XLogP3.17
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(E)-3-phenylprop-2-enylidene]imidazol-2-yl]sulfanylacetamide?
The IUPAC name of N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(E)-3-phenylprop-2-enylidene]imidazol-2-yl]sulfanylacetamide (CID 53293914) is N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(E)-3-phenylprop-2-enylidene]imidazol-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(E)-3-phenylprop-2-enylidene]imidazol-2-yl]sulfanylacetamide?
The canonical SMILES for N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(E)-3-phenylprop-2-enylidene]imidazol-2-yl]sulfanylacetamide is C[n+]1cc(NC(=O)CSC2=N/C(=C/C=C/c3ccccc3)C(=O)N2c2ccccc2)on1.
What is the InChIKey of N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(E)-3-phenylprop-2-enylidene]imidazol-2-yl]sulfanylacetamide?
The InChIKey is ZHJJZAJXXOIAOO-SFRRXYARSA-O. The full InChI is InChI=1S/C23H19N5O3S/c1-27-15-21(31-26-27)25-20(29)16-32-23-24-19(14-8-11-17-9-4-2-5-10-17)22(30)28(23)18-12-6-3-7-13-18/h2-15H,16H2,1H3/p+1/b11-8+,19-14+.
What are the key properties of N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(E)-3-phenylprop-2-enylidene]imidazol-2-yl]sulfanylacetamide?
N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(E)-3-phenylprop-2-enylidene]imidazol-2-yl]sulfanylacetamide has a molecular weight of 446.51 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(E)-3-phenylprop-2-enylidene]imidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 53293914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).