(5E)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C24H24N2O4S — CID 126030124

IUPAC(5E)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCc1cc(/C=C2\C(=O)N(CCC)C(=S)N(c3ccccc3)C2=O)cc(OC)c1O
InChIInChI=1S/C24H24N2O4S/c1-4-9-17-13-16(15-20(30-3)21(17)27)14-19-22(28)25(12-5-2)24(31)26(23(19)29)18-10-7-6-8-11-18/h4,6-8,10-11,13-15,27H,1,5,9,12H2,2-3H3/b19-14+
InChIKeyYJXPZTZMKPSREK-XMHGGMMESA-N
MW436.53 g/mol
LogP4.08
Rot. Bonds7

About (5E)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126030124) has the molecular formula C24H24N2O4S and a molecular weight of 436.53 g/mol. Its IUPAC name is (5E)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID126030124
Molecular FormulaC24H24N2O4S
Molecular Weight436.53 g/mol
Exact Mass436.15
IUPAC Name(5E)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCc1cc(/C=C2\C(=O)N(CCC)C(=S)N(c3ccccc3)C2=O)cc(OC)c1O
InChIInChI=1S/C24H24N2O4S/c1-4-9-17-13-16(15-20(30-3)21(17)27)14-19-22(28)25(12-5-2)24(31)26(23(19)29)18-10-7-6-8-11-18/h4,6-8,10-11,13-15,27H,1,5,9,12H2,2-3H3/b19-14+
InChIKeyYJXPZTZMKPSREK-XMHGGMMESA-N
XLogP4.08
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(3,4-dimethoxyphenyl)methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 990106
5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-3-phenylimidazolidine-2,4-dione
CID 2929954
(5E)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 50872377
(5E)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50873564
(5Z)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 50872462
(5Z)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-1-(4-propan-2-ylphenyl)-1,3-diazinane-2,4,6-trione
CID 5345585
5-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
CID 126072002
(5E)-3-(4-chlorophenyl)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]imidazolidine-2,4-dione
CID 126238418
5-[(3,5-dihydroxyphenyl)methylidene]-1-[2-[5-[(3,5-dihydroxyphenyl)methylidene]-4,6-dioxo-3-phenyl-2-sulfanylidene-1,3-diazinan-1-yl]phenyl]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3869177
(5E)-1-(3-bromophenyl)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5442780
5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1344171
(5E)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-1-(2-ethylphenyl)-1,3-diazinane-2,4,6-trione
CID 5350532

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126030124) is (5E)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCc1cc(/C=C2\C(=O)N(CCC)C(=S)N(c3ccccc3)C2=O)cc(OC)c1O.
What is the InChIKey of (5E)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is YJXPZTZMKPSREK-XMHGGMMESA-N. The full InChI is InChI=1S/C24H24N2O4S/c1-4-9-17-13-16(15-20(30-3)21(17)27)14-19-22(28)25(12-5-2)24(31)26(23(19)29)18-10-7-6-8-11-18/h4,6-8,10-11,13-15,27H,1,5,9,12H2,2-3H3/b19-14+.
What are the key properties of (5E)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 436.53 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126030124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).