(5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C28H25FN2O4S — CID 126383861

IUPAC(5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)ccc1OCc1ccccc1F
InChIInChI=1S/C28H25FN2O4S/c1-3-18-9-12-21(13-10-18)31-27(33)22(26(32)30-28(31)36)15-19-11-14-24(25(16-19)34-4-2)35-17-20-7-5-6-8-23(20)29/h5-16H,3-4,17H2,1-2H3,(H,30,32,36)/b22-15+
InChIKeyWMDDMEJHJOSLGH-PXLXIMEGSA-N
MW504.58 g/mol
LogP5.20
Rot. Bonds8

About (5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126383861) has the molecular formula C28H25FN2O4S and a molecular weight of 504.58 g/mol. Its IUPAC name is (5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID126383861
Molecular FormulaC28H25FN2O4S
Molecular Weight504.58 g/mol
Exact Mass504.15
IUPAC Name(5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)ccc1OCc1ccccc1F
InChIInChI=1S/C28H25FN2O4S/c1-3-18-9-12-21(13-10-18)31-27(33)22(26(32)30-28(31)36)15-19-11-14-24(25(16-19)34-4-2)35-17-20-7-5-6-8-23(20)29/h5-16H,3-4,17H2,1-2H3,(H,30,32,36)/b22-15+
InChIKeyWMDDMEJHJOSLGH-PXLXIMEGSA-N
XLogP5.20
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.58
LogP ≤ 55.20
H-Bond Donors ≤ 51
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

5-[(3,4-diethoxyphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5129256
(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126376012
(5E)-5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione
CID 2300671
(2S)-2-[2-ethoxy-4-[(Z)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 2244025
(5E)-1-(4-fluorophenyl)-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1359636
methyl 2-[5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 3725729
(5E)-5-[[2-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126383205
3-(4-ethoxyphenyl)-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 1346302
1-(4-chlorophenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91287183
(5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 126198239
(5E)-1-(4-chlorophenyl)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 6149520
5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione
CID 2900225

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126383861) is (5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is CCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)ccc1OCc1ccccc1F.
What is the InChIKey of (5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is WMDDMEJHJOSLGH-PXLXIMEGSA-N. The full InChI is InChI=1S/C28H25FN2O4S/c1-3-18-9-12-21(13-10-18)31-27(33)22(26(32)30-28(31)36)15-19-11-14-24(25(16-19)34-4-2)35-17-20-7-5-6-8-23(20)29/h5-16H,3-4,17H2,1-2H3,(H,30,32,36)/b22-15+.
What are the key properties of (5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 504.58 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126383861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).