5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C25H21N3O4S — CID 126027637

IUPAC5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1C(=Cc2ccc(N3CCOCC3)o2)C(=O)N(c2ccccc2)C(=S)N1c1ccccc1
InChIInChI=1S/C25H21N3O4S/c29-23-21(17-20-11-12-22(32-20)26-13-15-31-16-14-26)24(30)28(19-9-5-2-6-10-19)25(33)27(23)18-7-3-1-4-8-18/h1-12,17H,13-16H2
InChIKeyXIFZFNFOYIYLEJ-UHFFFAOYSA-N
MW459.53 g/mol
LogP3.86
Rot. Bonds4

About 5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126027637) has the molecular formula C25H21N3O4S and a molecular weight of 459.53 g/mol. Its IUPAC name is 5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID126027637
Molecular FormulaC25H21N3O4S
Molecular Weight459.53 g/mol
Exact Mass459.13
IUPAC Name5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1C(=Cc2ccc(N3CCOCC3)o2)C(=O)N(c2ccccc2)C(=S)N1c1ccccc1
InChIInChI=1S/C25H21N3O4S/c29-23-21(17-20-11-12-22(32-20)26-13-15-31-16-14-26)24(30)28(19-9-5-2-6-10-19)25(33)27(23)18-7-3-1-4-8-18/h1-12,17H,13-16H2
InChIKeyXIFZFNFOYIYLEJ-UHFFFAOYSA-N
XLogP3.86
TPSA66.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze 5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126027637) is 5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1C(=Cc2ccc(N3CCOCC3)o2)C(=O)N(c2ccccc2)C(=S)N1c1ccccc1.
What is the InChIKey of 5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is XIFZFNFOYIYLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4S/c29-23-21(17-20-11-12-22(32-20)26-13-15-31-16-14-26)24(30)28(19-9-5-2-6-10-19)25(33)27(23)18-7-3-1-4-8-18/h1-12,17H,13-16H2.
What are the key properties of 5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 459.53 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126027637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).