(5E)-1-(2,4-dimethoxyphenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C22H20N2O5S — CID 126100760

IUPAC(5E)-1-(2,4-dimethoxyphenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1ccc(/C=C/C=C2\C(=O)NC(=S)N(c3ccc(OC)cc3OC)C2=O)cc1
InChIInChI=1S/C22H20N2O5S/c1-27-15-9-7-14(8-10-15)5-4-6-17-20(25)23-22(30)24(21(17)26)18-12-11-16(28-2)13-19(18)29-3/h4-13H,1-3H3,(H,23,25,30)/b5-4+,17-6+
InChIKeyFBAZAJGRDREHAD-MYTPONEHSA-N
MW424.48 g/mol
LogP3.10
Rot. Bonds6

About (5E)-1-(2,4-dimethoxyphenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-1-(2,4-dimethoxyphenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126100760) has the molecular formula C22H20N2O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is (5E)-1-(2,4-dimethoxyphenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-1-(2,4-dimethoxyphenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID126100760
Molecular FormulaC22H20N2O5S
Molecular Weight424.48 g/mol
Exact Mass424.11
IUPAC Name(5E)-1-(2,4-dimethoxyphenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1ccc(/C=C/C=C2\C(=O)NC(=S)N(c3ccc(OC)cc3OC)C2=O)cc1
InChIInChI=1S/C22H20N2O5S/c1-27-15-9-7-14(8-10-15)5-4-6-17-20(25)23-22(30)24(21(17)26)18-12-11-16(28-2)13-19(18)29-3/h4-13H,1-3H3,(H,23,25,30)/b5-4+,17-6+
InChIKeyFBAZAJGRDREHAD-MYTPONEHSA-N
XLogP3.10
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.10
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

(5E)-1-(2,4-dimethoxyphenyl)-5-[(4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126106119
(5E)-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione
CID 126097412
(5E)-1-(2,4-dimethoxyphenyl)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126082165
(5E)-1-(2,4-dimethoxyphenyl)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126081076
(5E)-1-(2,4-dimethoxyphenyl)-5-[(2-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126071579
(5Z)-1-(2,4-dimethoxyphenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1018736
(5Z)-1-(2,4-dimethoxyphenyl)-5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1305207
1-(2,4-dimethoxyphenyl)-5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1305206
(5E)-1-(2,4-dimethoxyphenyl)-5-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126122356
(5Z)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126110612
5-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 4602859
(5E)-1-(2,4-dimethoxyphenyl)-5-[[1-(4-methylphenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126102182

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(2,4-dimethoxyphenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-1-(2,4-dimethoxyphenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126100760) is (5E)-1-(2,4-dimethoxyphenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-1-(2,4-dimethoxyphenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-1-(2,4-dimethoxyphenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is COc1ccc(/C=C/C=C2\C(=O)NC(=S)N(c3ccc(OC)cc3OC)C2=O)cc1.
What is the InChIKey of (5E)-1-(2,4-dimethoxyphenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is FBAZAJGRDREHAD-MYTPONEHSA-N. The full InChI is InChI=1S/C22H20N2O5S/c1-27-15-9-7-14(8-10-15)5-4-6-17-20(25)23-22(30)24(21(17)26)18-12-11-16(28-2)13-19(18)29-3/h4-13H,1-3H3,(H,23,25,30)/b5-4+,17-6+.
What are the key properties of (5E)-1-(2,4-dimethoxyphenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-1-(2,4-dimethoxyphenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 424.48 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(2,4-dimethoxyphenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126100760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).