(5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione

C20H14BrF3N2O4S — CID 126247191

IUPAC(5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione
SMILESCCOc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc(Br)c1O
InChIInChI=1S/C20H14BrF3N2O4S/c1-2-30-15-8-10(7-14(21)16(15)27)6-13-17(28)25-19(31)26(18(13)29)12-5-3-4-11(9-12)20(22,23)24/h3-9,27H,2H2,1H3,(H,25,28,31)/b13-6+
InChIKeyWDMGWBKRTGPBLD-AWNIVKPZSA-N
MW515.31 g/mol
LogP4.40
Rot. Bonds4

About (5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione

(5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione (PubChem CID 126247191) has the molecular formula C20H14BrF3N2O4S and a molecular weight of 515.31 g/mol. Its IUPAC name is (5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione
PubChem CID126247191
Molecular FormulaC20H14BrF3N2O4S
Molecular Weight515.31 g/mol
Exact Mass513.98
IUPAC Name(5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione
SMILESCCOc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc(Br)c1O
InChIInChI=1S/C20H14BrF3N2O4S/c1-2-30-15-8-10(7-14(21)16(15)27)6-13-17(28)25-19(31)26(18(13)29)12-5-3-4-11(9-12)20(22,23)24/h3-9,27H,2H2,1H3,(H,25,28,31)/b13-6+
InChIKeyWDMGWBKRTGPBLD-AWNIVKPZSA-N
XLogP4.40
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.31
LogP ≤ 54.40
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': '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

(5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione
CID 126255163
(5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5431376
(5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126259408
(5E)-1-(3-bromophenyl)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5442780
1-(3-bromophenyl)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6752015
(5E)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5344589
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione
CID 126258526
4-[(5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 126197139
5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6794654
1-(3-chlorophenyl)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2861156
3-[5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3963361
(5Z)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2258028

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione (CID 126247191) is (5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione is CCOc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc(Br)c1O.
What is the InChIKey of (5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione?
The InChIKey is WDMGWBKRTGPBLD-AWNIVKPZSA-N. The full InChI is InChI=1S/C20H14BrF3N2O4S/c1-2-30-15-8-10(7-14(21)16(15)27)6-13-17(28)25-19(31)26(18(13)29)12-5-3-4-11(9-12)20(22,23)24/h3-9,27H,2H2,1H3,(H,25,28,31)/b13-6+.
What are the key properties of (5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione?
(5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione has a molecular weight of 515.31 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126247191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).