(5E)-1-(3-ethoxyphenyl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione

C17H14N2O4S — CID 2258593

IUPAC(5E)-1-(3-ethoxyphenyl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCOc1cccc(N2C(=O)/C(=C/c3ccco3)C(=O)NC2=S)c1
InChIInChI=1S/C17H14N2O4S/c1-2-22-12-6-3-5-11(9-12)19-16(21)14(15(20)18-17(19)24)10-13-7-4-8-23-13/h3-10H,2H2,1H3,(H,18,20,24)/b14-10+
InChIKeyMLDNPPVULZTXCG-GXDHUFHOSA-N
MW342.38 g/mol
LogP2.51
Rot. Bonds4

About (5E)-1-(3-ethoxyphenyl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-1-(3-ethoxyphenyl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 2258593) has the molecular formula C17H14N2O4S and a molecular weight of 342.38 g/mol. Its IUPAC name is (5E)-1-(3-ethoxyphenyl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-1-(3-ethoxyphenyl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID2258593
Molecular FormulaC17H14N2O4S
Molecular Weight342.38 g/mol
Exact Mass342.07
IUPAC Name(5E)-1-(3-ethoxyphenyl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCOc1cccc(N2C(=O)/C(=C/c3ccco3)C(=O)NC2=S)c1
InChIInChI=1S/C17H14N2O4S/c1-2-22-12-6-3-5-11(9-12)19-16(21)14(15(20)18-17(19)24)10-13-7-4-8-23-13/h3-10H,2H2,1H3,(H,18,20,24)/b14-10+
InChIKeyMLDNPPVULZTXCG-GXDHUFHOSA-N
XLogP2.51
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 52.51
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': '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-(3-ethoxyphenyl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-1-(3-ethoxyphenyl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 2258593) is (5E)-1-(3-ethoxyphenyl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-1-(3-ethoxyphenyl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-1-(3-ethoxyphenyl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione is CCOc1cccc(N2C(=O)/C(=C/c3ccco3)C(=O)NC2=S)c1.
What is the InChIKey of (5E)-1-(3-ethoxyphenyl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is MLDNPPVULZTXCG-GXDHUFHOSA-N. The full InChI is InChI=1S/C17H14N2O4S/c1-2-22-12-6-3-5-11(9-12)19-16(21)14(15(20)18-17(19)24)10-13-7-4-8-23-13/h3-10H,2H2,1H3,(H,18,20,24)/b14-10+.
What are the key properties of (5E)-1-(3-ethoxyphenyl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-1-(3-ethoxyphenyl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 342.38 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(3-ethoxyphenyl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 2258593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).