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

C25H26N2O6S — CID 3919744

IUPAC5-[[3-ethoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCc1ccc(OCCOc2ccc(C=C3C(=O)NC(=S)NC3=O)cc2OCC)c(OC)c1
InChIInChI=1S/C25H26N2O6S/c1-4-6-16-7-9-19(21(14-16)30-3)32-11-12-33-20-10-8-17(15-22(20)31-5-2)13-18-23(28)26-25(34)27-24(18)29/h4,7-10,13-15H,1,5-6,11-12H2,2-3H3,(H2,26,27,28,29,34)
InChIKeySRJZNOIDSRGDDX-UHFFFAOYSA-N
MW482.56 g/mol
LogP3.19
Rot. Bonds11

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

5-[[3-ethoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 3919744) has the molecular formula C25H26N2O6S and a molecular weight of 482.56 g/mol. Its IUPAC name is 5-[[3-ethoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[3-ethoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID3919744
Molecular FormulaC25H26N2O6S
Molecular Weight482.56 g/mol
Exact Mass482.15
IUPAC Name5-[[3-ethoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCc1ccc(OCCOc2ccc(C=C3C(=O)NC(=S)NC3=O)cc2OCC)c(OC)c1
InChIInChI=1S/C25H26N2O6S/c1-4-6-16-7-9-19(21(14-16)30-3)32-11-12-33-20-10-8-17(15-22(20)31-5-2)13-18-23(28)26-25(34)27-24(18)29/h4,7-10,13-15H,1,5-6,11-12H2,2-3H3,(H2,26,27,28,29,34)
InChIKeySRJZNOIDSRGDDX-UHFFFAOYSA-N
XLogP3.19
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

5-[[3-ethoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2277748
5-[[4-[2-[2-[(2S)-butan-2-yl]phenoxy]ethoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2277576
2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]acetamide
CID 2164868
(5E)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 126150332
5-[(3,4-diethoxyphenyl)methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 4604591
4-[[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 1359895
5-[(3-ethoxy-4-propoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 46498492
5-[(4-butoxy-3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126414957
(5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 5335957
(5Z)-5-[[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6282205
3-chloro-5-ethoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]benzaldehyde
CID 2228014
5-[(4-butoxy-3-ethoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90918643

Frequently Asked Questions

What is the IUPAC name of 5-[[3-ethoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[3-ethoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 3919744) is 5-[[3-ethoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[3-ethoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[3-ethoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCc1ccc(OCCOc2ccc(C=C3C(=O)NC(=S)NC3=O)cc2OCC)c(OC)c1.
What is the InChIKey of 5-[[3-ethoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is SRJZNOIDSRGDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O6S/c1-4-6-16-7-9-19(21(14-16)30-3)32-11-12-33-20-10-8-17(15-22(20)31-5-2)13-18-23(28)26-25(34)27-24(18)29/h4,7-10,13-15H,1,5-6,11-12H2,2-3H3,(H2,26,27,28,29,34).
What are the key properties of 5-[[3-ethoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[3-ethoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 482.56 g/mol, XLogP of 3.19, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-ethoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 3919744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).