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

C31H29N5O5S — CID 53290135

IUPAC4-[2-[(4E)-4-[[4-(diethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
SMILESCCN(CC)c1ccc(/C=C2/N=C(SCC(=O)c3c([O-])on[n+]3-c3ccc(OC)cc3)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C31H29N5O5S/c1-4-34(5-2)22-13-11-21(12-14-22)19-26-29(38)35(23-9-7-6-8-10-23)31(32-26)42-20-27(37)28-30(39)41-33-36(28)24-15-17-25(40-3)18-16-24/h6-19H,4-5,20H2,1-3H3/b26-19+
InChIKeyZGVJKZHBNMOXBC-LGUFXXKBSA-N
MW583.67 g/mol
LogP4.24
Rot. Bonds10

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

4-[2-[(4E)-4-[[4-(diethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate (PubChem CID 53290135) has the molecular formula C31H29N5O5S and a molecular weight of 583.67 g/mol. Its IUPAC name is 4-[2-[(4E)-4-[[4-(diethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-[2-[(4E)-4-[[4-(diethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
PubChem CID53290135
Molecular FormulaC31H29N5O5S
Molecular Weight583.67 g/mol
Exact Mass583.19
IUPAC Name4-[2-[(4E)-4-[[4-(diethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
SMILESCCN(CC)c1ccc(/C=C2/N=C(SCC(=O)c3c([O-])on[n+]3-c3ccc(OC)cc3)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C31H29N5O5S/c1-4-34(5-2)22-13-11-21(12-14-22)19-26-29(38)35(23-9-7-6-8-10-23)31(32-26)42-20-27(37)28-30(39)41-33-36(28)24-15-17-25(40-3)18-16-24/h6-19H,4-5,20H2,1-3H3/b26-19+
InChIKeyZGVJKZHBNMOXBC-LGUFXXKBSA-N
XLogP4.24
TPSA115.18 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.67
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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 4-[2-[(4E)-4-[[4-(diethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The IUPAC name of 4-[2-[(4E)-4-[[4-(diethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate (CID 53290135) is 4-[2-[(4E)-4-[[4-(diethylamino)phenyl]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-[[4-(diethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[2-[(4E)-4-[[4-(diethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate is CCN(CC)c1ccc(/C=C2/N=C(SCC(=O)c3c([O-])on[n+]3-c3ccc(OC)cc3)N(c3ccccc3)C2=O)cc1.
What is the InChIKey of 4-[2-[(4E)-4-[[4-(diethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The InChIKey is ZGVJKZHBNMOXBC-LGUFXXKBSA-N. The full InChI is InChI=1S/C31H29N5O5S/c1-4-34(5-2)22-13-11-21(12-14-22)19-26-29(38)35(23-9-7-6-8-10-23)31(32-26)42-20-27(37)28-30(39)41-33-36(28)24-15-17-25(40-3)18-16-24/h6-19H,4-5,20H2,1-3H3/b26-19+.
What are the key properties of 4-[2-[(4E)-4-[[4-(diethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
4-[2-[(4E)-4-[[4-(diethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate has a molecular weight of 583.67 g/mol, XLogP of 4.24, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4E)-4-[[4-(diethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate is sourced from PubChem (CID 53290135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).