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

C24H23N5O6S — CID 53293959

IUPAC(1E)-N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylethanimidate
SMILESCOc1cc(OC)c(OC)cc1/C=C1/N=C(SC/C([O-])=N\c2c[n+](C)no2)N(c2ccccc2)C1=O
InChIInChI=1S/C24H23N5O6S/c1-28-13-22(35-27-28)26-21(30)14-36-24-25-17(23(31)29(24)16-8-6-5-7-9-16)10-15-11-19(33-3)20(34-4)12-18(15)32-2/h5-13H,14H2,1-4H3/b17-10+
InChIKeyGAOGUTDURXLLDU-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-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylethanimidate

(1E)-N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylethanimidate (PubChem CID 53293959) 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-[(2,4,5-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-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylethanimidate
PubChem CID53293959
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-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylethanimidate
SMILESCOc1cc(OC)c(OC)cc1/C=C1/N=C(SC/C([O-])=N\c2c[n+](C)no2)N(c2ccccc2)C1=O
InChIInChI=1S/C24H23N5O6S/c1-28-13-22(35-27-28)26-21(30)14-36-24-25-17(23(31)29(24)16-8-6-5-7-9-16)10-15-11-19(33-3)20(34-4)12-18(15)32-2/h5-13H,14H2,1-4H3/b17-10+
InChIKeyGAOGUTDURXLLDU-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1E)-N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(2,4,5-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-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylethanimidate (CID 53293959) is (1E)-N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(2,4,5-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-[(2,4,5-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-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylethanimidate is COc1cc(OC)c(OC)cc1/C=C1/N=C(SC/C([O-])=N\c2c[n+](C)no2)N(c2ccccc2)C1=O.
What is the InChIKey of (1E)-N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylethanimidate?
The InChIKey is GAOGUTDURXLLDU-LICLKQGHSA-N. The full InChI is InChI=1S/C24H23N5O6S/c1-28-13-22(35-27-28)26-21(30)14-36-24-25-17(23(31)29(24)16-8-6-5-7-9-16)10-15-11-19(33-3)20(34-4)12-18(15)32-2/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-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylethanimidate?
(1E)-N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(2,4,5-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-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylethanimidate is sourced from PubChem (CID 53293959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).