4-[2-[(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate

C29H24N4O7S — CID 53290191

IUPAC4-[2-[(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
SMILESCOc1ccc(-[n+]2noc([O-])c2C(=O)CSC2=N/C(=C/c3ccc(OC)c(OC)c3)C(=O)N2c2ccccc2)cc1
InChIInChI=1S/C29H24N4O7S/c1-37-21-12-10-20(11-13-21)33-26(28(36)40-31-33)23(34)17-41-29-30-22(27(35)32(29)19-7-5-4-6-8-19)15-18-9-14-24(38-2)25(16-18)39-3/h4-16H,17H2,1-3H3/b22-15+
InChIKeySEMMKDDSDVKMJF-PXLXIMEGSA-N
MW572.60 g/mol
LogP3.41
Rot. Bonds9

About 4-[2-[(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate

4-[2-[(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate (PubChem CID 53290191) has the molecular formula C29H24N4O7S and a molecular weight of 572.60 g/mol. Its IUPAC name is 4-[2-[(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-[2-[(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
PubChem CID53290191
Molecular FormulaC29H24N4O7S
Molecular Weight572.60 g/mol
Exact Mass572.14
IUPAC Name4-[2-[(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
SMILESCOc1ccc(-[n+]2noc([O-])c2C(=O)CSC2=N/C(=C/c3ccc(OC)c(OC)c3)C(=O)N2c2ccccc2)cc1
InChIInChI=1S/C29H24N4O7S/c1-37-21-12-10-20(11-13-21)33-26(28(36)40-31-33)23(34)17-41-29-30-22(27(35)32(29)19-7-5-4-6-8-19)15-18-9-14-24(38-2)25(16-18)39-3/h4-16H,17H2,1-3H3/b22-15+
InChIKeySEMMKDDSDVKMJF-PXLXIMEGSA-N
XLogP3.41
TPSA130.40 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.60
LogP ≤ 53.41
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The IUPAC name of 4-[2-[(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate (CID 53290191) is 4-[2-[(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-[2-[(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[2-[(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate is COc1ccc(-[n+]2noc([O-])c2C(=O)CSC2=N/C(=C/c3ccc(OC)c(OC)c3)C(=O)N2c2ccccc2)cc1.
What is the InChIKey of 4-[2-[(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The InChIKey is SEMMKDDSDVKMJF-PXLXIMEGSA-N. The full InChI is InChI=1S/C29H24N4O7S/c1-37-21-12-10-20(11-13-21)33-26(28(36)40-31-33)23(34)17-41-29-30-22(27(35)32(29)19-7-5-4-6-8-19)15-18-9-14-24(38-2)25(16-18)39-3/h4-16H,17H2,1-3H3/b22-15+.
What are the key properties of 4-[2-[(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
4-[2-[(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate has a molecular weight of 572.60 g/mol, XLogP of 3.41, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate is sourced from PubChem (CID 53290191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).