About (5Z)-1-(4-chlorophenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
(5Z)-1-(4-chlorophenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 1363846) has the molecular formula C21H12ClN3O5S
and a molecular weight of 453.86 g/mol. Its IUPAC name is (5Z)-1-(4-chlorophenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
Molecular Properties
| Compound Name | (5Z)-1-(4-chlorophenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione |
|---|
| PubChem CID | 1363846 |
|---|
| Molecular Formula | C21H12ClN3O5S |
|---|
| Molecular Weight | 453.86 g/mol |
|---|
| Exact Mass | 453.02 |
|---|
| IUPAC Name | (5Z)-1-(4-chlorophenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione |
|---|
| SMILES | O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 |
|---|
| InChI | InChI=1S/C21H12ClN3O5S/c22-13-3-7-14(8-4-13)24-20(27)17(19(26)23-21(24)31)11-16-9-10-18(30-16)12-1-5-15(6-2-12)25(28)29/h1-11H,(H,23,26,31)/b17-11- |
|---|
| InChIKey | YBKZWPQIFUIJAX-BOPFTXTBSA-N |
|---|
| XLogP | 4.34 |
|---|
| TPSA | 105.69 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 4 |
|---|
| Heavy Atoms | 31 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 453.86 |
| LogP ≤ 5 | 4.34 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Analyze (5Z)-1-(4-chlorophenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-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 (5Z)-1-(4-chlorophenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5Z)-1-(4-chlorophenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 1363846) is (5Z)-1-(4-chlorophenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5Z)-1-(4-chlorophenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5Z)-1-(4-chlorophenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of (5Z)-1-(4-chlorophenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is YBKZWPQIFUIJAX-BOPFTXTBSA-N. The full InChI is InChI=1S/C21H12ClN3O5S/c22-13-3-7-14(8-4-13)24-20(27)17(19(26)23-21(24)31)11-16-9-10-18(30-16)12-1-5-15(6-2-12)25(28)29/h1-11H,(H,23,26,31)/b17-11-.
What are the key properties of (5Z)-1-(4-chlorophenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5Z)-1-(4-chlorophenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 453.86 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-(4-chlorophenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 1363846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).