5-[[2-methoxy-4-(oxan-2-yloxy)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C20H22N2O5S — CID 91350771

IUPAC5-[[2-methoxy-4-(oxan-2-yloxy)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(=Cc2ccc(OC3CCCCO3)cc2OC)C(=O)NC1=S
InChIInChI=1S/C20H22N2O5S/c1-3-9-22-19(24)15(18(23)21-20(22)28)11-13-7-8-14(12-16(13)25-2)27-17-6-4-5-10-26-17/h3,7-8,11-12,17H,1,4-6,9-10H2,2H3,(H,21,23,28)
InChIKeyAZYVQCSGJMVLEK-UHFFFAOYSA-N
MW402.47 g/mol
LogP2.41
Rot. Bonds6

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

5-[[2-methoxy-4-(oxan-2-yloxy)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 91350771) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is 5-[[2-methoxy-4-(oxan-2-yloxy)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[2-methoxy-4-(oxan-2-yloxy)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID91350771
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name5-[[2-methoxy-4-(oxan-2-yloxy)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(=Cc2ccc(OC3CCCCO3)cc2OC)C(=O)NC1=S
InChIInChI=1S/C20H22N2O5S/c1-3-9-22-19(24)15(18(23)21-20(22)28)11-13-7-8-14(12-16(13)25-2)27-17-6-4-5-10-26-17/h3,7-8,11-12,17H,1,4-6,9-10H2,2H3,(H,21,23,28)
InChIKeyAZYVQCSGJMVLEK-UHFFFAOYSA-N
XLogP2.41
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', '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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[(2-methoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2840531
(5Z)-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126241936
(5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1358679
5-[(2-hydroxy-3,4-dimethoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91437864
5-[(2,3-dimethoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2879730
1-benzyl-5-[(2,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 4126737
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2057457
(5E)-5-[(2,4-dimethoxyphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylideneimidazolidin-4-one
CID 838600
(5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1020309
(5E)-1-cyclohexyl-5-[(2,4-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1380858
(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6269774
5-[(2-ethoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2879516

Frequently Asked Questions

What is the IUPAC name of 5-[[2-methoxy-4-(oxan-2-yloxy)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[2-methoxy-4-(oxan-2-yloxy)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 91350771) is 5-[[2-methoxy-4-(oxan-2-yloxy)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[2-methoxy-4-(oxan-2-yloxy)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[2-methoxy-4-(oxan-2-yloxy)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCN1C(=O)C(=Cc2ccc(OC3CCCCO3)cc2OC)C(=O)NC1=S.
What is the InChIKey of 5-[[2-methoxy-4-(oxan-2-yloxy)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is AZYVQCSGJMVLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-3-9-22-19(24)15(18(23)21-20(22)28)11-13-7-8-14(12-16(13)25-2)27-17-6-4-5-10-26-17/h3,7-8,11-12,17H,1,4-6,9-10H2,2H3,(H,21,23,28).
What are the key properties of 5-[[2-methoxy-4-(oxan-2-yloxy)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[2-methoxy-4-(oxan-2-yloxy)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 402.47 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-methoxy-4-(oxan-2-yloxy)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 91350771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).