5-[[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C20H18N2O5S — CID 3566303

IUPAC5-[[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1cccc(OCCOc2ccc(C=C3C(=O)NC(=S)NC3=O)cc2)c1
InChIInChI=1S/C20H18N2O5S/c1-25-15-3-2-4-16(12-15)27-10-9-26-14-7-5-13(6-8-14)11-17-18(23)21-20(28)22-19(17)24/h2-8,11-12H,9-10H2,1H3,(H2,21,22,23,24,28)
InChIKeyRASLQGWGNFOSGB-UHFFFAOYSA-N
MW398.44 g/mol
LogP2.07
Rot. Bonds7

About 5-[[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 3566303) has the molecular formula C20H18N2O5S and a molecular weight of 398.44 g/mol. Its IUPAC name is 5-[[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID3566303
Molecular FormulaC20H18N2O5S
Molecular Weight398.44 g/mol
Exact Mass398.09
IUPAC Name5-[[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1cccc(OCCOc2ccc(C=C3C(=O)NC(=S)NC3=O)cc2)c1
InChIInChI=1S/C20H18N2O5S/c1-25-15-3-2-4-16(12-15)27-10-9-26-14-7-5-13(6-8-14)11-17-18(23)21-20(28)22-19(17)24/h2-8,11-12H,9-10H2,1H3,(H2,21,22,23,24,28)
InChIKeyRASLQGWGNFOSGB-UHFFFAOYSA-N
XLogP2.07
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 3566303) is 5-[[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is COc1cccc(OCCOc2ccc(C=C3C(=O)NC(=S)NC3=O)cc2)c1.
What is the InChIKey of 5-[[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is RASLQGWGNFOSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5S/c1-25-15-3-2-4-16(12-15)27-10-9-26-14-7-5-13(6-8-14)11-17-18(23)21-20(28)22-19(17)24/h2-8,11-12H,9-10H2,1H3,(H2,21,22,23,24,28).
What are the key properties of 5-[[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 398.44 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 3566303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).