5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1,3-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C17H16N2O3S — CID 71509636

IUPAC5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1,3-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(=C/C=C/c2ccco2)C(=O)N(CC=C)C1=S
InChIInChI=1S/C17H16N2O3S/c1-3-10-18-15(20)14(9-5-7-13-8-6-12-22-13)16(21)19(11-4-2)17(18)23/h3-9,12H,1-2,10-11H2/b7-5+
InChIKeyIQOFCWFWJDEJCL-FNORWQNLSA-N
MW328.39 g/mol
LogP2.55
Rot. Bonds6

About 5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1,3-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1,3-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 71509636) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is 5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1,3-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1,3-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID71509636
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1,3-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(=C/C=C/c2ccco2)C(=O)N(CC=C)C1=S
InChIInChI=1S/C17H16N2O3S/c1-3-10-18-15(20)14(9-5-7-13-8-6-12-22-13)16(21)19(11-4-2)17(18)23/h3-9,12H,1-2,10-11H2/b7-5+
InChIKeyIQOFCWFWJDEJCL-FNORWQNLSA-N
XLogP2.55
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1,3-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1,3-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 71509636) is 5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1,3-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1,3-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1,3-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCN1C(=O)C(=C/C=C/c2ccco2)C(=O)N(CC=C)C1=S.
What is the InChIKey of 5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1,3-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is IQOFCWFWJDEJCL-FNORWQNLSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-3-10-18-15(20)14(9-5-7-13-8-6-12-22-13)16(21)19(11-4-2)17(18)23/h3-9,12H,1-2,10-11H2/b7-5+.
What are the key properties of 5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1,3-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1,3-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 328.39 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1,3-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 71509636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).