(5Z)-1-(4-fluorophenyl)-5-[(3-methoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C24H19FN2O4S — CID 2289760

IUPAC(5Z)-1-(4-fluorophenyl)-5-[(3-methoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC#CCOc1c(CC=C)cc(/C=C2/C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc1OC
InChIInChI=1S/C24H19FN2O4S/c1-4-6-16-12-15(14-20(30-3)21(16)31-11-5-2)13-19-22(28)26-24(32)27(23(19)29)18-9-7-17(25)8-10-18/h2,4,7-10,12-14H,1,6,11H2,3H3,(H,26,28,32)/b19-13-
InChIKeyXXNYMTIHMAXREP-UYRXBGFRSA-N
MW450.49 g/mol
LogP3.41
Rot. Bonds7

About (5Z)-1-(4-fluorophenyl)-5-[(3-methoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

(5Z)-1-(4-fluorophenyl)-5-[(3-methoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 2289760) has the molecular formula C24H19FN2O4S and a molecular weight of 450.49 g/mol. Its IUPAC name is (5Z)-1-(4-fluorophenyl)-5-[(3-methoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5Z)-1-(4-fluorophenyl)-5-[(3-methoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID2289760
Molecular FormulaC24H19FN2O4S
Molecular Weight450.49 g/mol
Exact Mass450.10
IUPAC Name(5Z)-1-(4-fluorophenyl)-5-[(3-methoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC#CCOc1c(CC=C)cc(/C=C2/C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc1OC
InChIInChI=1S/C24H19FN2O4S/c1-4-6-16-12-15(14-20(30-3)21(16)31-11-5-2)13-19-22(28)26-24(32)27(23(19)29)18-9-7-17(25)8-10-18/h2,4,7-10,12-14H,1,6,11H2,3H3,(H,26,28,32)/b19-13-
InChIKeyXXNYMTIHMAXREP-UYRXBGFRSA-N
XLogP3.41
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 53.41
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

1-(4-bromophenyl)-5-[(3-methoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2893669
(5E)-5-[(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 6072097
(5E)-5-[(3-methoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 126084296
(5E)-1-[4-(1-adamantyl)phenyl]-5-[(3-methoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 124531865
2-[4-[(E)-[1-(4-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid
CID 124533627
(5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126387306
(5E)-1-(4-bromophenyl)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 124533520
1-(4-fluorophenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6795432
3-[5-[(3-methoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3484582
(5E)-1-(2-chlorophenyl)-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126229447
(5E)-5-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126073971
(5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377901

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-(4-fluorophenyl)-5-[(3-methoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5Z)-1-(4-fluorophenyl)-5-[(3-methoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 2289760) is (5Z)-1-(4-fluorophenyl)-5-[(3-methoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5Z)-1-(4-fluorophenyl)-5-[(3-methoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5Z)-1-(4-fluorophenyl)-5-[(3-methoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is C#CCOc1c(CC=C)cc(/C=C2/C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc1OC.
What is the InChIKey of (5Z)-1-(4-fluorophenyl)-5-[(3-methoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is XXNYMTIHMAXREP-UYRXBGFRSA-N. The full InChI is InChI=1S/C24H19FN2O4S/c1-4-6-16-12-15(14-20(30-3)21(16)31-11-5-2)13-19-22(28)26-24(32)27(23(19)29)18-9-7-17(25)8-10-18/h2,4,7-10,12-14H,1,6,11H2,3H3,(H,26,28,32)/b19-13-.
What are the key properties of (5Z)-1-(4-fluorophenyl)-5-[(3-methoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5Z)-1-(4-fluorophenyl)-5-[(3-methoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 450.49 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-(4-fluorophenyl)-5-[(3-methoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 2289760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).