1-ethyl-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C14H11N3O6S — CID 873307

IUPAC1-ethyl-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(=Cc2cc3c(cc2[N+](=O)[O-])OCO3)C(=O)NC1=S
InChIInChI=1S/C14H11N3O6S/c1-2-16-13(19)8(12(18)15-14(16)24)3-7-4-10-11(23-6-22-10)5-9(7)17(20)21/h3-5H,2,6H2,1H3,(H,15,18,24)
InChIKeyVMADZIZBLHLIQX-UHFFFAOYSA-N
MW349.32 g/mol
LogP0.97
Rot. Bonds3

About 1-ethyl-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

1-ethyl-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 873307) has the molecular formula C14H11N3O6S and a molecular weight of 349.32 g/mol. Its IUPAC name is 1-ethyl-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1-ethyl-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID873307
Molecular FormulaC14H11N3O6S
Molecular Weight349.32 g/mol
Exact Mass349.04
IUPAC Name1-ethyl-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(=Cc2cc3c(cc2[N+](=O)[O-])OCO3)C(=O)NC1=S
InChIInChI=1S/C14H11N3O6S/c1-2-16-13(19)8(12(18)15-14(16)24)3-7-4-10-11(23-6-22-10)5-9(7)17(20)21/h3-5H,2,6H2,1H3,(H,15,18,24)
InChIKeyVMADZIZBLHLIQX-UHFFFAOYSA-N
XLogP0.97
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.32
LogP ≤ 50.97
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-ethyl-5-[(6-nitro-1,3-benzodioxol-5-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

Related Compounds

(5E)-3-ethyl-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19545307
5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1359989
(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1349962
(5E)-1-ethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2180156
(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 21214148
(5Z)-5-[[1-(4-chloro-3-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2187842
1-ethyl-5-[(5-nitrothiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2870625
1-(4-chlorophenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]pyrazolidine-3,5-dione
CID 3551712
(5E)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2186162
5-[(2-hydroxy-3-nitrophenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90998311
N-(4-methylphenyl)-2-[(4Z)-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
CID 126024896
(5Z)-5-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 987056

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1-ethyl-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 873307) is 1-ethyl-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1-ethyl-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1-ethyl-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN1C(=O)C(=Cc2cc3c(cc2[N+](=O)[O-])OCO3)C(=O)NC1=S.
What is the InChIKey of 1-ethyl-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is VMADZIZBLHLIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O6S/c1-2-16-13(19)8(12(18)15-14(16)24)3-7-4-10-11(23-6-22-10)5-9(7)17(20)21/h3-5H,2,6H2,1H3,(H,15,18,24).
What are the key properties of 1-ethyl-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
1-ethyl-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 349.32 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 873307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).