(5E)-5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-6-hydroxy-3-(3-methylphenyl)-2-sulfanylidenepyrimidin-4-one

C34H24ClN3O2S — CID 136859454

IUPAC(5E)-5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-6-hydroxy-3-(3-methylphenyl)-2-sulfanylidenepyrimidin-4-one
SMILESCc1cccc(N2C(=O)/C(=C/c3cc(-c4ccccc4)n(-c4ccc(Cl)cc4)c3-c3ccccc3)C(O)=NC2=S)c1
InChIInChI=1S/C34H24ClN3O2S/c1-22-9-8-14-28(19-22)38-33(40)29(32(39)36-34(38)41)20-25-21-30(23-10-4-2-5-11-23)37(27-17-15-26(35)16-18-27)31(25)24-12-6-3-7-13-24/h2-21H,1H3,(H,36,39,41)/b29-20+
InChIKeyIRNKLPASICHGIX-ZTKZIYFRSA-N
MW574.11 g/mol
LogP8.44
Rot. Bonds5

About (5E)-5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-6-hydroxy-3-(3-methylphenyl)-2-sulfanylidenepyrimidin-4-one

(5E)-5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-6-hydroxy-3-(3-methylphenyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 136859454) has the molecular formula C34H24ClN3O2S and a molecular weight of 574.11 g/mol. Its IUPAC name is (5E)-5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-6-hydroxy-3-(3-methylphenyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-6-hydroxy-3-(3-methylphenyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID136859454
Molecular FormulaC34H24ClN3O2S
Molecular Weight574.11 g/mol
Exact Mass573.13
IUPAC Name(5E)-5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-6-hydroxy-3-(3-methylphenyl)-2-sulfanylidenepyrimidin-4-one
SMILESCc1cccc(N2C(=O)/C(=C/c3cc(-c4ccccc4)n(-c4ccc(Cl)cc4)c3-c3ccccc3)C(O)=NC2=S)c1
InChIInChI=1S/C34H24ClN3O2S/c1-22-9-8-14-28(19-22)38-33(40)29(32(39)36-34(38)41)20-25-21-30(23-10-4-2-5-11-23)37(27-17-15-26(35)16-18-27)31(25)24-12-6-3-7-13-24/h2-21H,1H3,(H,36,39,41)/b29-20+
InChIKeyIRNKLPASICHGIX-ZTKZIYFRSA-N
XLogP8.44
TPSA57.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.11
LogP ≤ 58.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1-methyl-3-phenyl-1,3-diazinane-2,4,6-trione
CID 124533018
(5E)-1-(4-chlorophenyl)-2-sulfanylidene-5-[(1,2,5-triphenylpyrrol-3-yl)methylidene]-1,3-diazinane-4,6-dione
CID 6282501
5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90666828
(5Z)-5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126383189
(5Z)-5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 124532437
(5E)-5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
CID 96882231
(5Z)-1-(2,4-dimethylphenyl)-2-sulfanylidene-5-[(1,2,5-triphenylpyrrol-3-yl)methylidene]-1,3-diazinane-4,6-dione
CID 126144108
(5Z)-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-5-[(1,2,5-triphenylpyrrol-3-yl)methylidene]-1,3-diazinane-4,6-dione
CID 126241979
ethyl 4-[3-[(Z)-[1-(3-chloro-2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-diphenylpyrrol-1-yl]benzoate
CID 126101639
(5Z)-5-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126252991
ethyl 4-[3-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-2,5-diphenylpyrrol-1-yl]benzoate
CID 6373939
N-[(E)-[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]acetamide
CID 96843404

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-6-hydroxy-3-(3-methylphenyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of (5E)-5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-6-hydroxy-3-(3-methylphenyl)-2-sulfanylidenepyrimidin-4-one (CID 136859454) is (5E)-5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-6-hydroxy-3-(3-methylphenyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for (5E)-5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-6-hydroxy-3-(3-methylphenyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for (5E)-5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-6-hydroxy-3-(3-methylphenyl)-2-sulfanylidenepyrimidin-4-one is Cc1cccc(N2C(=O)/C(=C/c3cc(-c4ccccc4)n(-c4ccc(Cl)cc4)c3-c3ccccc3)C(O)=NC2=S)c1.
What is the InChIKey of (5E)-5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-6-hydroxy-3-(3-methylphenyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is IRNKLPASICHGIX-ZTKZIYFRSA-N. The full InChI is InChI=1S/C34H24ClN3O2S/c1-22-9-8-14-28(19-22)38-33(40)29(32(39)36-34(38)41)20-25-21-30(23-10-4-2-5-11-23)37(27-17-15-26(35)16-18-27)31(25)24-12-6-3-7-13-24/h2-21H,1H3,(H,36,39,41)/b29-20+.
What are the key properties of (5E)-5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-6-hydroxy-3-(3-methylphenyl)-2-sulfanylidenepyrimidin-4-one?
(5E)-5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-6-hydroxy-3-(3-methylphenyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 574.11 g/mol, XLogP of 8.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-6-hydroxy-3-(3-methylphenyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 136859454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).