5-[(4-hydroxyphenyl)methylidene]-3-[7-[4-[(4-hydroxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-10H-phenothiazin-3-yl]-2-phenylimidazol-4-one

C44H29N5O4S — CID 3381044

IUPAC5-[(4-hydroxyphenyl)methylidene]-3-[7-[4-[(4-hydroxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-10H-phenothiazin-3-yl]-2-phenylimidazol-4-one
SMILESO=C1C(=Cc2ccc(O)cc2)N=C(c2ccccc2)N1c1ccc2c(c1)Sc1cc(N3C(=O)C(=Cc4ccc(O)cc4)N=C3c3ccccc3)ccc1N2
InChIInChI=1S/C44H29N5O4S/c50-33-17-11-27(12-18-33)23-37-43(52)48(41(46-37)29-7-3-1-4-8-29)31-15-21-35-39(25-31)54-40-26-32(16-22-36(40)45-35)49-42(30-9-5-2-6-10-30)47-38(44(49)53)24-28-13-19-34(51)20-14-28/h1-26,45,50-51H
InChIKeyBEPBHEWTGXITLA-UHFFFAOYSA-N
MW723.81 g/mol
LogP8.98
Rot. Bonds6

About 5-[(4-hydroxyphenyl)methylidene]-3-[7-[4-[(4-hydroxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-10H-phenothiazin-3-yl]-2-phenylimidazol-4-one

5-[(4-hydroxyphenyl)methylidene]-3-[7-[4-[(4-hydroxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-10H-phenothiazin-3-yl]-2-phenylimidazol-4-one (PubChem CID 3381044) has the molecular formula C44H29N5O4S and a molecular weight of 723.81 g/mol. Its IUPAC name is 5-[(4-hydroxyphenyl)methylidene]-3-[7-[4-[(4-hydroxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-10H-phenothiazin-3-yl]-2-phenylimidazol-4-one.

Molecular Properties

Compound Name5-[(4-hydroxyphenyl)methylidene]-3-[7-[4-[(4-hydroxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-10H-phenothiazin-3-yl]-2-phenylimidazol-4-one
PubChem CID3381044
Molecular FormulaC44H29N5O4S
Molecular Weight723.81 g/mol
Exact Mass723.19
IUPAC Name5-[(4-hydroxyphenyl)methylidene]-3-[7-[4-[(4-hydroxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-10H-phenothiazin-3-yl]-2-phenylimidazol-4-one
SMILESO=C1C(=Cc2ccc(O)cc2)N=C(c2ccccc2)N1c1ccc2c(c1)Sc1cc(N3C(=O)C(=Cc4ccc(O)cc4)N=C3c3ccccc3)ccc1N2
InChIInChI=1S/C44H29N5O4S/c50-33-17-11-27(12-18-33)23-37-43(52)48(41(46-37)29-7-3-1-4-8-29)31-15-21-35-39(25-31)54-40-26-32(16-22-36(40)45-35)49-42(30-9-5-2-6-10-30)47-38(44(49)53)24-28-13-19-34(51)20-14-28/h1-26,45,50-51H
InChIKeyBEPBHEWTGXITLA-UHFFFAOYSA-N
XLogP8.98
TPSA117.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.81
LogP ≤ 58.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-5-[(4-hydroxyphenyl)methylidene]-2,3-diphenylimidazol-4-one
CID 102169883
(5Z)-3-[7-[(4Z)-5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]-10H-phenothiazin-3-yl]-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one
CID 5471561
(5Z)-3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylidene]-2-phenylimidazol-4-one
CID 6014630
(5Z)-5-benzylidene-2-phenyl-3-[3-(trifluoromethyl)phenyl]imidazol-4-one
CID 46496778
4-[(4E)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]benzenesulfonate
CID 7832187
5-[(4-methoxyphenyl)methylidene]-3-(3-methylphenyl)-2-phenylimidazol-4-one
CID 1275115
(5Z)-3-(4-fluorophenyl)-5-[(4-nitrophenyl)methylidene]-2-phenylimidazol-4-one
CID 2270690
6-[(4E)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]-2-methyl-3H-quinazolin-4-one
CID 135474641
4-[(4E)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]benzenesulfonamide
CID 164620800
5-benzylidene-3-(4-morpholin-4-ylphenyl)-2-phenylimidazol-4-one
CID 3070689
(5Z)-2-(4-chlorophenyl)-5-[(2-fluorophenyl)methylidene]-3-(4-hydroxyphenyl)imidazol-4-one
CID 1273357
N-methyl-N-[4-[(4E)-5-oxo-4-[(4-phenoxyphenyl)methylidene]-2-phenylimidazol-1-yl]phenyl]acetamide
CID 26476935

Frequently Asked Questions

What is the IUPAC name of 5-[(4-hydroxyphenyl)methylidene]-3-[7-[4-[(4-hydroxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-10H-phenothiazin-3-yl]-2-phenylimidazol-4-one?
The IUPAC name of 5-[(4-hydroxyphenyl)methylidene]-3-[7-[4-[(4-hydroxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-10H-phenothiazin-3-yl]-2-phenylimidazol-4-one (CID 3381044) is 5-[(4-hydroxyphenyl)methylidene]-3-[7-[4-[(4-hydroxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-10H-phenothiazin-3-yl]-2-phenylimidazol-4-one.
What is the SMILES notation for 5-[(4-hydroxyphenyl)methylidene]-3-[7-[4-[(4-hydroxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-10H-phenothiazin-3-yl]-2-phenylimidazol-4-one?
The canonical SMILES for 5-[(4-hydroxyphenyl)methylidene]-3-[7-[4-[(4-hydroxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-10H-phenothiazin-3-yl]-2-phenylimidazol-4-one is O=C1C(=Cc2ccc(O)cc2)N=C(c2ccccc2)N1c1ccc2c(c1)Sc1cc(N3C(=O)C(=Cc4ccc(O)cc4)N=C3c3ccccc3)ccc1N2.
What is the InChIKey of 5-[(4-hydroxyphenyl)methylidene]-3-[7-[4-[(4-hydroxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-10H-phenothiazin-3-yl]-2-phenylimidazol-4-one?
The InChIKey is BEPBHEWTGXITLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29N5O4S/c50-33-17-11-27(12-18-33)23-37-43(52)48(41(46-37)29-7-3-1-4-8-29)31-15-21-35-39(25-31)54-40-26-32(16-22-36(40)45-35)49-42(30-9-5-2-6-10-30)47-38(44(49)53)24-28-13-19-34(51)20-14-28/h1-26,45,50-51H.
What are the key properties of 5-[(4-hydroxyphenyl)methylidene]-3-[7-[4-[(4-hydroxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-10H-phenothiazin-3-yl]-2-phenylimidazol-4-one?
5-[(4-hydroxyphenyl)methylidene]-3-[7-[4-[(4-hydroxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-10H-phenothiazin-3-yl]-2-phenylimidazol-4-one has a molecular weight of 723.81 g/mol, XLogP of 8.98, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-hydroxyphenyl)methylidene]-3-[7-[4-[(4-hydroxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-10H-phenothiazin-3-yl]-2-phenylimidazol-4-one is sourced from PubChem (CID 3381044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).