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

C20H17BrN2O4S — CID 126259408

IUPAC(5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3C)C2=O)cc(Br)c1O
InChIInChI=1S/C20H17BrN2O4S/c1-3-27-16-10-12(9-14(21)17(16)24)8-13-18(25)22-20(28)23(19(13)26)15-7-5-4-6-11(15)2/h4-10,24H,3H2,1-2H3,(H,22,25,28)/b13-8+
InChIKeyZENOGCVEGKLOMJ-MDWZMJQESA-N
MW461.34 g/mol
LogP3.69
Rot. Bonds4

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

(5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126259408) has the molecular formula C20H17BrN2O4S and a molecular weight of 461.34 g/mol. Its IUPAC name is (5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID126259408
Molecular FormulaC20H17BrN2O4S
Molecular Weight461.34 g/mol
Exact Mass460.01
IUPAC Name(5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3C)C2=O)cc(Br)c1O
InChIInChI=1S/C20H17BrN2O4S/c1-3-27-16-10-12(9-14(21)17(16)24)8-13-18(25)22-20(28)23(19(13)26)15-7-5-4-6-11(15)2/h4-10,24H,3H2,1-2H3,(H,22,25,28)/b13-8+
InChIKeyZENOGCVEGKLOMJ-MDWZMJQESA-N
XLogP3.69
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.34
LogP ≤ 53.69
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'}

Analyze (5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126245455
(5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377821
(5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione
CID 126247191
(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126255128
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
(5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126153115
(5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126255745
(5E)-1-(2-chlorophenyl)-5-[(3,4-diethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126226941
5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5097654
(5E)-1-(3-bromophenyl)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5442780
(5E)-5-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126113737

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126259408) is (5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is CCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3C)C2=O)cc(Br)c1O.
What is the InChIKey of (5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is ZENOGCVEGKLOMJ-MDWZMJQESA-N. The full InChI is InChI=1S/C20H17BrN2O4S/c1-3-27-16-10-12(9-14(21)17(16)24)8-13-18(25)22-20(28)23(19(13)26)15-7-5-4-6-11(15)2/h4-10,24H,3H2,1-2H3,(H,22,25,28)/b13-8+.
What are the key properties of (5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 461.34 g/mol, XLogP of 3.69, 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]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126259408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).