(5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C21H23N3O5S — CID 1004188

IUPAC(5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN(CC)c1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(OC)cc3OC)C2=O)o1
InChIInChI=1S/C21H23N3O5S/c1-5-23(6-2)18-10-8-14(29-18)11-15-19(25)22-21(30)24(20(15)26)16-9-7-13(27-3)12-17(16)28-4/h7-12H,5-6H2,1-4H3,(H,22,25,30)/b15-11+
InChIKeyZATORVZHJQMVCG-RVDMUPIBSA-N
MW429.50 g/mol
LogP2.97
Rot. Bonds7

About (5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 1004188) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is (5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID1004188
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Name(5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN(CC)c1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(OC)cc3OC)C2=O)o1
InChIInChI=1S/C21H23N3O5S/c1-5-23(6-2)18-10-8-14(29-18)11-15-19(25)22-21(30)24(20(15)26)16-9-7-13(27-3)12-17(16)28-4/h7-12H,5-6H2,1-4H3,(H,22,25,30)/b15-11+
InChIKeyZATORVZHJQMVCG-RVDMUPIBSA-N
XLogP2.97
TPSA84.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 1004188) is (5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN(CC)c1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(OC)cc3OC)C2=O)o1.
What is the InChIKey of (5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is ZATORVZHJQMVCG-RVDMUPIBSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-5-23(6-2)18-10-8-14(29-18)11-15-19(25)22-21(30)24(20(15)26)16-9-7-13(27-3)12-17(16)28-4/h7-12H,5-6H2,1-4H3,(H,22,25,30)/b15-11+.
What are the key properties of (5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 429.50 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 1004188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).