2-(4-cinnamylidene-5-oxo-2-phenylimidazol-1-yl)naphthalene-1,5-disulfonic acid

C28H20N2O7S2 — CID 3681661

IUPAC2-(4-cinnamylidene-5-oxo-2-phenylimidazol-1-yl)naphthalene-1,5-disulfonic acid
SMILESO=C1C(=CC=Cc2ccccc2)N=C(c2ccccc2)N1c1ccc2c(S(=O)(=O)O)cccc2c1S(=O)(=O)O
InChIInChI=1S/C28H20N2O7S2/c31-28-23(15-7-11-19-9-3-1-4-10-19)29-27(20-12-5-2-6-13-20)30(28)24-18-17-21-22(26(24)39(35,36)37)14-8-16-25(21)38(32,33)34/h1-18H,(H,32,33,34)(H,35,36,37)
InChIKeyHDZIUJZOLAMDAF-UHFFFAOYSA-N
MW560.61 g/mol
LogP4.72
Rot. Bonds6

About 2-(4-cinnamylidene-5-oxo-2-phenylimidazol-1-yl)naphthalene-1,5-disulfonic acid

2-(4-cinnamylidene-5-oxo-2-phenylimidazol-1-yl)naphthalene-1,5-disulfonic acid (PubChem CID 3681661) has the molecular formula C28H20N2O7S2 and a molecular weight of 560.61 g/mol. Its IUPAC name is 2-(4-cinnamylidene-5-oxo-2-phenylimidazol-1-yl)naphthalene-1,5-disulfonic acid.

Molecular Properties

Compound Name2-(4-cinnamylidene-5-oxo-2-phenylimidazol-1-yl)naphthalene-1,5-disulfonic acid
PubChem CID3681661
Molecular FormulaC28H20N2O7S2
Molecular Weight560.61 g/mol
Exact Mass560.07
IUPAC Name2-(4-cinnamylidene-5-oxo-2-phenylimidazol-1-yl)naphthalene-1,5-disulfonic acid
SMILESO=C1C(=CC=Cc2ccccc2)N=C(c2ccccc2)N1c1ccc2c(S(=O)(=O)O)cccc2c1S(=O)(=O)O
InChIInChI=1S/C28H20N2O7S2/c31-28-23(15-7-11-19-9-3-1-4-10-19)29-27(20-12-5-2-6-13-20)30(28)24-18-17-21-22(26(24)39(35,36)37)14-8-16-25(21)38(32,33)34/h1-18H,(H,32,33,34)(H,35,36,37)
InChIKeyHDZIUJZOLAMDAF-UHFFFAOYSA-N
XLogP4.72
TPSA141.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.61
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-benzylidene-5-oxo-2-phenylimidazol-1-yl)naphthalene-1,5-disulfonic acid
CID 3763997
2-[5-oxo-4-[(3-phenoxyphenyl)methylidene]-2-phenylimidazol-1-yl]naphthalene-1,5-disulfonic acid
CID 3709834
2-[(4Z)-4-[(4-methylsulfanylphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]naphthalene-1,5-disulfonic acid
CID 6525376
(5E)-2-phenyl-5-[(E)-3-phenylprop-2-enylidene]-3-(1,3-thiazol-2-yl)imidazol-4-one
CID 1273947
4-[(4E)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]benzenesulfonate
CID 7832187
2-hydroxynaphthalene-1,5-disulfonic acid
CID 19366260
4-[(4E)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]benzenesulfonamide
CID 164620800
(5Z)-5-[(4-hydroxyphenyl)methylidene]-2,3-diphenylimidazol-4-one
CID 102169883
naphthalene-1,5-disulfonic acid;silver
CID 88762000
1,5-Naphthalene disulfonic acid,sodium salt
CID 87069218
4-[5-oxo-2-phenyl-4-[(2-sulfanylphenyl)methylidene]imidazol-1-yl]benzenesulfonic acid
CID 3674032
2-nitronaphthalene-1,5-disulfonic acid
CID 20525555

Frequently Asked Questions

What is the IUPAC name of 2-(4-cinnamylidene-5-oxo-2-phenylimidazol-1-yl)naphthalene-1,5-disulfonic acid?
The IUPAC name of 2-(4-cinnamylidene-5-oxo-2-phenylimidazol-1-yl)naphthalene-1,5-disulfonic acid (CID 3681661) is 2-(4-cinnamylidene-5-oxo-2-phenylimidazol-1-yl)naphthalene-1,5-disulfonic acid.
What is the SMILES notation for 2-(4-cinnamylidene-5-oxo-2-phenylimidazol-1-yl)naphthalene-1,5-disulfonic acid?
The canonical SMILES for 2-(4-cinnamylidene-5-oxo-2-phenylimidazol-1-yl)naphthalene-1,5-disulfonic acid is O=C1C(=CC=Cc2ccccc2)N=C(c2ccccc2)N1c1ccc2c(S(=O)(=O)O)cccc2c1S(=O)(=O)O.
What is the InChIKey of 2-(4-cinnamylidene-5-oxo-2-phenylimidazol-1-yl)naphthalene-1,5-disulfonic acid?
The InChIKey is HDZIUJZOLAMDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N2O7S2/c31-28-23(15-7-11-19-9-3-1-4-10-19)29-27(20-12-5-2-6-13-20)30(28)24-18-17-21-22(26(24)39(35,36)37)14-8-16-25(21)38(32,33)34/h1-18H,(H,32,33,34)(H,35,36,37).
What are the key properties of 2-(4-cinnamylidene-5-oxo-2-phenylimidazol-1-yl)naphthalene-1,5-disulfonic acid?
2-(4-cinnamylidene-5-oxo-2-phenylimidazol-1-yl)naphthalene-1,5-disulfonic acid has a molecular weight of 560.61 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cinnamylidene-5-oxo-2-phenylimidazol-1-yl)naphthalene-1,5-disulfonic acid is sourced from PubChem (CID 3681661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).