5-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-bis(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C28H26N2O4S — CID 2865404

IUPAC5-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-bis(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCOc1cc(C=C2C(=O)N(c3ccc(C)cc3)C(=S)N(c3ccc(C)cc3)C2=O)ccc1OC
InChIInChI=1S/C28H26N2O4S/c1-5-34-25-17-20(10-15-24(25)33-4)16-23-26(31)29(21-11-6-18(2)7-12-21)28(35)30(27(23)32)22-13-8-19(3)9-14-22/h6-17H,5H2,1-4H3
InChIKeyQSSXDEBCAVSUNZ-UHFFFAOYSA-N
MW486.59 g/mol
LogP5.46
Rot. Bonds6

About 5-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-bis(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-bis(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 2865404) has the molecular formula C28H26N2O4S and a molecular weight of 486.59 g/mol. Its IUPAC name is 5-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-bis(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-bis(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID2865404
Molecular FormulaC28H26N2O4S
Molecular Weight486.59 g/mol
Exact Mass486.16
IUPAC Name5-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-bis(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCOc1cc(C=C2C(=O)N(c3ccc(C)cc3)C(=S)N(c3ccc(C)cc3)C2=O)ccc1OC
InChIInChI=1S/C28H26N2O4S/c1-5-34-25-17-20(10-15-24(25)33-4)16-23-26(31)29(21-11-6-18(2)7-12-21)28(35)30(27(23)32)22-13-8-19(3)9-14-22/h6-17H,5H2,1-4H3
InChIKeyQSSXDEBCAVSUNZ-UHFFFAOYSA-N
XLogP5.46
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.59
LogP ≤ 55.46
H-Bond Donors ≤ 50
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 5-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-bis(4-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

5-[[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 3346432
(5Z)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-1-[4-[(4-methylphenyl)methoxy]phenyl]-1,3-diazinane-2,4,6-trione
CID 92914499
ethyl 2-[4-[(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]acetate
CID 50873524
5-[(3,4-dimethoxyphenyl)methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 990106
5-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3658831
5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3939731
(5Z)-5-[(3-butoxy-4-methoxyphenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 9342019
1-(4-chlorophenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91287183
ethyl 2-[2-methoxy-5-[(E)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126209592
1-(4-bromo-3-methylphenyl)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2883248
(5E)-5-[(3-methoxy-4-methylphenyl)methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2585725
5-[(3,4-diethoxyphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5129256

Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-bis(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-bis(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 2865404) is 5-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-bis(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-bis(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-bis(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is CCOc1cc(C=C2C(=O)N(c3ccc(C)cc3)C(=S)N(c3ccc(C)cc3)C2=O)ccc1OC.
What is the InChIKey of 5-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-bis(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is QSSXDEBCAVSUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O4S/c1-5-34-25-17-20(10-15-24(25)33-4)16-23-26(31)29(21-11-6-18(2)7-12-21)28(35)30(27(23)32)22-13-8-19(3)9-14-22/h6-17H,5H2,1-4H3.
What are the key properties of 5-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-bis(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-bis(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 486.59 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-bis(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 2865404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).