(5E)-1-(3-bromophenyl)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C22H19BrN2O4S — CID 5442780

IUPAC(5E)-1-(3-bromophenyl)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Br)c3)C2=O)cc(OCC)c1O
InChIInChI=1S/C22H19BrN2O4S/c1-3-6-14-9-13(11-18(19(14)26)29-4-2)10-17-20(27)24-22(30)25(21(17)28)16-8-5-7-15(23)12-16/h3,5,7-12,26H,1,4,6H2,2H3,(H,24,27,30)/b17-10+
InChIKeyGDTPHYPUTWZVAR-LICLKQGHSA-N
MW487.38 g/mol
LogP4.11
Rot. Bonds6

About (5E)-1-(3-bromophenyl)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-1-(3-bromophenyl)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 5442780) has the molecular formula C22H19BrN2O4S and a molecular weight of 487.38 g/mol. Its IUPAC name is (5E)-1-(3-bromophenyl)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-1-(3-bromophenyl)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID5442780
Molecular FormulaC22H19BrN2O4S
Molecular Weight487.38 g/mol
Exact Mass486.02
IUPAC Name(5E)-1-(3-bromophenyl)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Br)c3)C2=O)cc(OCC)c1O
InChIInChI=1S/C22H19BrN2O4S/c1-3-6-14-9-13(11-18(19(14)26)29-4-2)10-17-20(27)24-22(30)25(21(17)28)16-8-5-7-15(23)12-16/h3,5,7-12,26H,1,4,6H2,2H3,(H,24,27,30)/b17-10+
InChIKeyGDTPHYPUTWZVAR-LICLKQGHSA-N
XLogP4.11
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.38
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-2-methylphenyl)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6836037
1-(3-chlorophenyl)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6787043
3-[5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 5137820
3-[(5E)-5-[[4-(carboxymethoxy)-3-ethoxy-5-prop-2-enylphenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 6106177
(5E)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-1-(2-ethylphenyl)-1,3-diazinane-2,4,6-trione
CID 5350532
(5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione
CID 126247191
1-(3-bromophenyl)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6752015
1-(3-bromophenyl)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3127592
5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 6820045
(5Z)-1-(2,5-diethoxyphenyl)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 5452913
3-[5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 4022100
3-[5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3325739

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(3-bromophenyl)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-1-(3-bromophenyl)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 5442780) is (5E)-1-(3-bromophenyl)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-1-(3-bromophenyl)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-1-(3-bromophenyl)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Br)c3)C2=O)cc(OCC)c1O.
What is the InChIKey of (5E)-1-(3-bromophenyl)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is GDTPHYPUTWZVAR-LICLKQGHSA-N. The full InChI is InChI=1S/C22H19BrN2O4S/c1-3-6-14-9-13(11-18(19(14)26)29-4-2)10-17-20(27)24-22(30)25(21(17)28)16-8-5-7-15(23)12-16/h3,5,7-12,26H,1,4,6H2,2H3,(H,24,27,30)/b17-10+.
What are the key properties of (5E)-1-(3-bromophenyl)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-1-(3-bromophenyl)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 487.38 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(3-bromophenyl)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 5442780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).