1-(4-ethylphenyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C21H18N2O5S — CID 1301201

IUPAC1-(4-ethylphenyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCc1ccc(N2C(=O)C(=Cc3cc4c(cc3OC)OCO4)C(=O)NC2=S)cc1
InChIInChI=1S/C21H18N2O5S/c1-3-12-4-6-14(7-5-12)23-20(25)15(19(24)22-21(23)29)8-13-9-17-18(28-11-27-17)10-16(13)26-2/h4-10H,3,11H2,1-2H3,(H,22,24,29)
InChIKeyOFBIFOUNUHZDPI-UHFFFAOYSA-N
MW410.45 g/mol
LogP2.82
Rot. Bonds4

About 1-(4-ethylphenyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

1-(4-ethylphenyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 1301201) has the molecular formula C21H18N2O5S and a molecular weight of 410.45 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1-(4-ethylphenyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID1301201
Molecular FormulaC21H18N2O5S
Molecular Weight410.45 g/mol
Exact Mass410.09
IUPAC Name1-(4-ethylphenyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCc1ccc(N2C(=O)C(=Cc3cc4c(cc3OC)OCO4)C(=O)NC2=S)cc1
InChIInChI=1S/C21H18N2O5S/c1-3-12-4-6-14(7-5-12)23-20(25)15(19(24)22-21(23)29)8-13-9-17-18(28-11-27-17)10-16(13)26-2/h4-10H,3,11H2,1-2H3,(H,22,24,29)
InChIKeyOFBIFOUNUHZDPI-UHFFFAOYSA-N
XLogP2.82
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 52.82
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': '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

(5Z)-1-(3-ethoxyphenyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126071608
5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 4027046
(5Z)-1-(3-chlorophenyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126109914
(5Z)-1-(4-ethoxyphenyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126118131
(5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126107747
(5E)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2186162
(5E)-1-(4-methoxyphenyl)-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione
CID 2180266
methyl 2-[(5Z)-3-(4-ethylphenyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126063459
(5E)-5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126381758
1-(4-ethylphenyl)-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1358663
1-(4-ethylphenyl)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3452254
1-(4-ethylphenyl)-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3345147

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1-(4-ethylphenyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 1301201) is 1-(4-ethylphenyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1-(4-ethylphenyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1-(4-ethylphenyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CCc1ccc(N2C(=O)C(=Cc3cc4c(cc3OC)OCO4)C(=O)NC2=S)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is OFBIFOUNUHZDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5S/c1-3-12-4-6-14(7-5-12)23-20(25)15(19(24)22-21(23)29)8-13-9-17-18(28-11-27-17)10-16(13)26-2/h4-10H,3,11H2,1-2H3,(H,22,24,29).
What are the key properties of 1-(4-ethylphenyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
1-(4-ethylphenyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 410.45 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 1301201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).