3-methyl-4-[2-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate

C24H22N4O7S — CID 53291262

IUPAC3-methyl-4-[2-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate
SMILESCOc1cc(/C=C2/N=C(SCC(=O)c3c([O-])on[n+]3C)N(c3ccccc3)C2=O)cc(OC)c1OC
InChIInChI=1S/C24H22N4O7S/c1-27-20(23(31)35-26-27)17(29)13-36-24-25-16(22(30)28(24)15-8-6-5-7-9-15)10-14-11-18(32-2)21(34-4)19(12-14)33-3/h5-12H,13H2,1-4H3/b16-10+
InChIKeyZEWGEYUBVXJDPY-MHWRWJLKSA-N
MW510.53 g/mol
LogP1.96
Rot. Bonds8

About 3-methyl-4-[2-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate

3-methyl-4-[2-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate (PubChem CID 53291262) has the molecular formula C24H22N4O7S and a molecular weight of 510.53 g/mol. Its IUPAC name is 3-methyl-4-[2-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name3-methyl-4-[2-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate
PubChem CID53291262
Molecular FormulaC24H22N4O7S
Molecular Weight510.53 g/mol
Exact Mass510.12
IUPAC Name3-methyl-4-[2-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate
SMILESCOc1cc(/C=C2/N=C(SCC(=O)c3c([O-])on[n+]3C)N(c3ccccc3)C2=O)cc(OC)c1OC
InChIInChI=1S/C24H22N4O7S/c1-27-20(23(31)35-26-27)17(29)13-36-24-25-16(22(30)28(24)15-8-6-5-7-9-15)10-14-11-18(32-2)21(34-4)19(12-14)33-3/h5-12H,13H2,1-4H3/b16-10+
InChIKeyZEWGEYUBVXJDPY-MHWRWJLKSA-N
XLogP1.96
TPSA130.40 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.53
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-methyl-4-[2-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate 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 3-methyl-4-[2-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate?
The IUPAC name of 3-methyl-4-[2-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate (CID 53291262) is 3-methyl-4-[2-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate.
What is the SMILES notation for 3-methyl-4-[2-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate?
The canonical SMILES for 3-methyl-4-[2-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate is COc1cc(/C=C2/N=C(SCC(=O)c3c([O-])on[n+]3C)N(c3ccccc3)C2=O)cc(OC)c1OC.
What is the InChIKey of 3-methyl-4-[2-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate?
The InChIKey is ZEWGEYUBVXJDPY-MHWRWJLKSA-N. The full InChI is InChI=1S/C24H22N4O7S/c1-27-20(23(31)35-26-27)17(29)13-36-24-25-16(22(30)28(24)15-8-6-5-7-9-15)10-14-11-18(32-2)21(34-4)19(12-14)33-3/h5-12H,13H2,1-4H3/b16-10+.
What are the key properties of 3-methyl-4-[2-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate?
3-methyl-4-[2-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate has a molecular weight of 510.53 g/mol, XLogP of 1.96, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[2-[(4E)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate is sourced from PubChem (CID 53291262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).