(5E)-1-(4-ethoxyphenyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C21H18N2O3S — CID 2293553

IUPAC(5E)-1-(4-ethoxyphenyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCOc1ccc(N2C(=O)/C(=C/C=C/c3ccccc3)C(=O)NC2=S)cc1
InChIInChI=1S/C21H18N2O3S/c1-2-26-17-13-11-16(12-14-17)23-20(25)18(19(24)22-21(23)27)10-6-9-15-7-4-3-5-8-15/h3-14H,2H2,1H3,(H,22,24,27)/b9-6+,18-10+
InChIKeyALOIVXCOXIBKFU-XICJKMHVSA-N
MW378.45 g/mol
LogP3.47
Rot. Bonds5

About (5E)-1-(4-ethoxyphenyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-1-(4-ethoxyphenyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 2293553) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is (5E)-1-(4-ethoxyphenyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-1-(4-ethoxyphenyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID2293553
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC Name(5E)-1-(4-ethoxyphenyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCOc1ccc(N2C(=O)/C(=C/C=C/c3ccccc3)C(=O)NC2=S)cc1
InChIInChI=1S/C21H18N2O3S/c1-2-26-17-13-11-16(12-14-17)23-20(25)18(19(24)22-21(23)27)10-6-9-15-7-4-3-5-8-15/h3-14H,2H2,1H3,(H,22,24,27)/b9-6+,18-10+
InChIKeyALOIVXCOXIBKFU-XICJKMHVSA-N
XLogP3.47
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (5E)-1-(4-ethoxyphenyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-1-(4-ethoxyphenyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 2293553) is (5E)-1-(4-ethoxyphenyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-1-(4-ethoxyphenyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-1-(4-ethoxyphenyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CCOc1ccc(N2C(=O)/C(=C/C=C/c3ccccc3)C(=O)NC2=S)cc1.
What is the InChIKey of (5E)-1-(4-ethoxyphenyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is ALOIVXCOXIBKFU-XICJKMHVSA-N. The full InChI is InChI=1S/C21H18N2O3S/c1-2-26-17-13-11-16(12-14-17)23-20(25)18(19(24)22-21(23)27)10-6-9-15-7-4-3-5-8-15/h3-14H,2H2,1H3,(H,22,24,27)/b9-6+,18-10+.
What are the key properties of (5E)-1-(4-ethoxyphenyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-1-(4-ethoxyphenyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 378.45 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(4-ethoxyphenyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 2293553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).