(1E)-N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylethanimidate

C24H23N5O6S — CID 53293961

IUPAC(1E)-N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylethanimidate
SMILESCOc1cc(/C=C2/N=C(SC/C([O-])=N\c3c[n+](C)no3)N(c3ccccc3)C2=O)cc(OC)c1OC
InChIInChI=1S/C24H23N5O6S/c1-28-13-21(35-27-28)26-20(30)14-36-24-25-17(23(31)29(24)16-8-6-5-7-9-16)10-15-11-18(32-2)22(34-4)19(12-15)33-3/h5-13H,14H2,1-4H3/b17-10+
InChIKeyRIJPMCVEPWEFRV-LICLKQGHSA-N
MW509.54 g/mol
LogP2.09
Rot. Bonds8

About (1E)-N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylethanimidate

(1E)-N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylethanimidate (PubChem CID 53293961) has the molecular formula C24H23N5O6S and a molecular weight of 509.54 g/mol. Its IUPAC name is (1E)-N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylethanimidate.

Molecular Properties

Compound Name(1E)-N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylethanimidate
PubChem CID53293961
Molecular FormulaC24H23N5O6S
Molecular Weight509.54 g/mol
Exact Mass509.14
IUPAC Name(1E)-N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylethanimidate
SMILESCOc1cc(/C=C2/N=C(SC/C([O-])=N\c3c[n+](C)no3)N(c3ccccc3)C2=O)cc(OC)c1OC
InChIInChI=1S/C24H23N5O6S/c1-28-13-21(35-27-28)26-20(30)14-36-24-25-17(23(31)29(24)16-8-6-5-7-9-16)10-15-11-18(32-2)22(34-4)19(12-15)33-3/h5-13H,14H2,1-4H3/b17-10+
InChIKeyRIJPMCVEPWEFRV-LICLKQGHSA-N
XLogP2.09
TPSA125.69 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.54
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylethanimidate?
The IUPAC name of (1E)-N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylethanimidate (CID 53293961) is (1E)-N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylethanimidate.
What is the SMILES notation for (1E)-N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylethanimidate?
The canonical SMILES for (1E)-N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylethanimidate is COc1cc(/C=C2/N=C(SC/C([O-])=N\c3c[n+](C)no3)N(c3ccccc3)C2=O)cc(OC)c1OC.
What is the InChIKey of (1E)-N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylethanimidate?
The InChIKey is RIJPMCVEPWEFRV-LICLKQGHSA-N. The full InChI is InChI=1S/C24H23N5O6S/c1-28-13-21(35-27-28)26-20(30)14-36-24-25-17(23(31)29(24)16-8-6-5-7-9-16)10-15-11-18(32-2)22(34-4)19(12-15)33-3/h5-13H,14H2,1-4H3/b17-10+.
What are the key properties of (1E)-N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylethanimidate?
(1E)-N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylethanimidate has a molecular weight of 509.54 g/mol, XLogP of 2.09, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylethanimidate is sourced from PubChem (CID 53293961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).