4-[(4E)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]benzenesulfonate

C22H15N2O4S- — CID 7832187

IUPAC4-[(4E)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]benzenesulfonate
SMILESO=C1/C(=C\c2ccccc2)N=C(c2ccccc2)N1c1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C22H16N2O4S/c25-22-20(15-16-7-3-1-4-8-16)23-21(17-9-5-2-6-10-17)24(22)18-11-13-19(14-12-18)29(26,27)28/h1-15H,(H,26,27,28)/p-1/b20-15+
InChIKeyMQOLMLLXZIVPEV-HMMYKYKNSA-M
MW403.44 g/mol
LogP3.43
Rot. Bonds4

About 4-[(4E)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]benzenesulfonate

4-[(4E)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]benzenesulfonate (PubChem CID 7832187) has the molecular formula C22H15N2O4S- and a molecular weight of 403.44 g/mol. Its IUPAC name is 4-[(4E)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]benzenesulfonate.

Molecular Properties

Compound Name4-[(4E)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]benzenesulfonate
PubChem CID7832187
Molecular FormulaC22H15N2O4S-
Molecular Weight403.44 g/mol
Exact Mass403.08
IUPAC Name4-[(4E)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]benzenesulfonate
SMILESO=C1/C(=C\c2ccccc2)N=C(c2ccccc2)N1c1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C22H16N2O4S/c25-22-20(15-16-7-3-1-4-8-16)23-21(17-9-5-2-6-10-17)24(22)18-11-13-19(14-12-18)29(26,27)28/h1-15H,(H,26,27,28)/p-1/b20-15+
InChIKeyMQOLMLLXZIVPEV-HMMYKYKNSA-M
XLogP3.43
TPSA89.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_G(10)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4E)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]benzenesulfonate?
The IUPAC name of 4-[(4E)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]benzenesulfonate (CID 7832187) is 4-[(4E)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]benzenesulfonate.
What is the SMILES notation for 4-[(4E)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]benzenesulfonate?
The canonical SMILES for 4-[(4E)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]benzenesulfonate is O=C1/C(=C\c2ccccc2)N=C(c2ccccc2)N1c1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-[(4E)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]benzenesulfonate?
The InChIKey is MQOLMLLXZIVPEV-HMMYKYKNSA-M. The full InChI is InChI=1S/C22H16N2O4S/c25-22-20(15-16-7-3-1-4-8-16)23-21(17-9-5-2-6-10-17)24(22)18-11-13-19(14-12-18)29(26,27)28/h1-15H,(H,26,27,28)/p-1/b20-15+.
What are the key properties of 4-[(4E)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]benzenesulfonate?
4-[(4E)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]benzenesulfonate has a molecular weight of 403.44 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4E)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]benzenesulfonate is sourced from PubChem (CID 7832187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).