(5Z)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C19H15N3O5S — CID 1360688

IUPAC(5Z)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3C)o2)C(=O)NC1=S
InChIInChI=1S/C19H15N3O5S/c1-3-8-21-18(24)15(17(23)20-19(21)28)10-13-5-7-16(27-13)14-6-4-12(22(25)26)9-11(14)2/h3-7,9-10H,1,8H2,2H3,(H,20,23,28)/b15-10-
InChIKeyAZEKNKLBSDLZJZ-GDNBJRDFSA-N
MW397.41 g/mol
LogP2.98
Rot. Bonds5

About (5Z)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

(5Z)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 1360688) has the molecular formula C19H15N3O5S and a molecular weight of 397.41 g/mol. Its IUPAC name is (5Z)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5Z)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID1360688
Molecular FormulaC19H15N3O5S
Molecular Weight397.41 g/mol
Exact Mass397.07
IUPAC Name(5Z)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3C)o2)C(=O)NC1=S
InChIInChI=1S/C19H15N3O5S/c1-3-8-21-18(24)15(17(23)20-19(21)28)10-13-5-7-16(27-13)14-6-4-12(22(25)26)9-11(14)2/h3-7,9-10H,1,8H2,2H3,(H,20,23,28)/b15-10-
InChIKeyAZEKNKLBSDLZJZ-GDNBJRDFSA-N
XLogP2.98
TPSA105.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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': 'nitro_group', 'substructure': 'N/A'}

Analyze (5Z)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-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)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5Z)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 1360688) is (5Z)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5Z)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5Z)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCN1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3C)o2)C(=O)NC1=S.
What is the InChIKey of (5Z)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is AZEKNKLBSDLZJZ-GDNBJRDFSA-N. The full InChI is InChI=1S/C19H15N3O5S/c1-3-8-21-18(24)15(17(23)20-19(21)28)10-13-5-7-16(27-13)14-6-4-12(22(25)26)9-11(14)2/h3-7,9-10H,1,8H2,2H3,(H,20,23,28)/b15-10-.
What are the key properties of (5Z)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5Z)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 397.41 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 1360688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).