5-[(2-hydroxy-3-nitrophenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C14H11N3O5S — CID 90998311

IUPAC5-[(2-hydroxy-3-nitrophenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(=Cc2cccc([N+](=O)[O-])c2O)C(=O)NC1=S
InChIInChI=1S/C14H11N3O5S/c1-2-6-16-13(20)9(12(19)15-14(16)23)7-8-4-3-5-10(11(8)18)17(21)22/h2-5,7,18H,1,6H2,(H,15,19,23)
InChIKeyIHMGYPJIJOHLQX-UHFFFAOYSA-N
MW333.33 g/mol
LogP1.11
Rot. Bonds4

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

5-[(2-hydroxy-3-nitrophenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 90998311) has the molecular formula C14H11N3O5S and a molecular weight of 333.33 g/mol. Its IUPAC name is 5-[(2-hydroxy-3-nitrophenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(2-hydroxy-3-nitrophenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID90998311
Molecular FormulaC14H11N3O5S
Molecular Weight333.33 g/mol
Exact Mass333.04
IUPAC Name5-[(2-hydroxy-3-nitrophenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(=Cc2cccc([N+](=O)[O-])c2O)C(=O)NC1=S
InChIInChI=1S/C14H11N3O5S/c1-2-6-16-13(20)9(12(19)15-14(16)23)7-8-4-3-5-10(11(8)18)17(21)22/h2-5,7,18H,1,6H2,(H,15,19,23)
InChIKeyIHMGYPJIJOHLQX-UHFFFAOYSA-N
XLogP1.11
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 51.11
H-Bond Donors ≤ 52
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'}

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Related Compounds

(5E)-5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124680507
(5E)-5-[(4-methyl-3-nitrophenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124674625
(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2170125
5-[(2-methylphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2879613
5-[(3-fluoro-2-methylphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91048579
5-[[1-(2-nitrophenyl)sulfonylpyrrol-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91329041
5-[(2-hydroxy-3,4-dimethoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91437864
5-[(2-methoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2840531
5-[(2-hydroxy-3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 3475304
5-[(2,3-dimethoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2879730
5-[(2-ethoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2879516
5-[(4-hydroxy-3-nitrophenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 6845385

Frequently Asked Questions

What is the IUPAC name of 5-[(2-hydroxy-3-nitrophenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(2-hydroxy-3-nitrophenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 90998311) is 5-[(2-hydroxy-3-nitrophenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(2-hydroxy-3-nitrophenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(2-hydroxy-3-nitrophenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCN1C(=O)C(=Cc2cccc([N+](=O)[O-])c2O)C(=O)NC1=S.
What is the InChIKey of 5-[(2-hydroxy-3-nitrophenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is IHMGYPJIJOHLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O5S/c1-2-6-16-13(20)9(12(19)15-14(16)23)7-8-4-3-5-10(11(8)18)17(21)22/h2-5,7,18H,1,6H2,(H,15,19,23).
What are the key properties of 5-[(2-hydroxy-3-nitrophenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(2-hydroxy-3-nitrophenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 333.33 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-hydroxy-3-nitrophenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 90998311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).