2,2-dimethyl-5-[[(5-nitro-1,3-thiazol-2-yl)amino]methylidene]-1,3-dioxane-4,6-dione

C10H9N3O6S — CID 5015792

IUPAC2,2-dimethyl-5-[[(5-nitro-1,3-thiazol-2-yl)amino]methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ncc([N+](=O)[O-])s2)C(=O)O1
InChIInChI=1S/C10H9N3O6S/c1-10(2)18-7(14)5(8(15)19-10)3-11-9-12-4-6(20-9)13(16)17/h3-4H,1-2H3,(H,11,12)
InChIKeyHVCZOPKRUQEUHX-UHFFFAOYSA-N
MW299.26 g/mol
LogP1.18
Rot. Bonds3

About 2,2-dimethyl-5-[[(5-nitro-1,3-thiazol-2-yl)amino]methylidene]-1,3-dioxane-4,6-dione

2,2-dimethyl-5-[[(5-nitro-1,3-thiazol-2-yl)amino]methylidene]-1,3-dioxane-4,6-dione (PubChem CID 5015792) has the molecular formula C10H9N3O6S and a molecular weight of 299.26 g/mol. Its IUPAC name is 2,2-dimethyl-5-[[(5-nitro-1,3-thiazol-2-yl)amino]methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[[(5-nitro-1,3-thiazol-2-yl)amino]methylidene]-1,3-dioxane-4,6-dione
PubChem CID5015792
Molecular FormulaC10H9N3O6S
Molecular Weight299.26 g/mol
Exact Mass299.02
IUPAC Name2,2-dimethyl-5-[[(5-nitro-1,3-thiazol-2-yl)amino]methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ncc([N+](=O)[O-])s2)C(=O)O1
InChIInChI=1S/C10H9N3O6S/c1-10(2)18-7(14)5(8(15)19-10)3-11-9-12-4-6(20-9)13(16)17/h3-4H,1-2H3,(H,11,12)
InChIKeyHVCZOPKRUQEUHX-UHFFFAOYSA-N
XLogP1.18
TPSA120.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.26
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[[(5-nitro-1,3-thiazol-2-yl)amino]methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[[(5-nitro-1,3-thiazol-2-yl)amino]methylidene]-1,3-dioxane-4,6-dione (CID 5015792) is 2,2-dimethyl-5-[[(5-nitro-1,3-thiazol-2-yl)amino]methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[[(5-nitro-1,3-thiazol-2-yl)amino]methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[[(5-nitro-1,3-thiazol-2-yl)amino]methylidene]-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNc2ncc([N+](=O)[O-])s2)C(=O)O1.
What is the InChIKey of 2,2-dimethyl-5-[[(5-nitro-1,3-thiazol-2-yl)amino]methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is HVCZOPKRUQEUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O6S/c1-10(2)18-7(14)5(8(15)19-10)3-11-9-12-4-6(20-9)13(16)17/h3-4H,1-2H3,(H,11,12).
What are the key properties of 2,2-dimethyl-5-[[(5-nitro-1,3-thiazol-2-yl)amino]methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[[(5-nitro-1,3-thiazol-2-yl)amino]methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 299.26 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[[(5-nitro-1,3-thiazol-2-yl)amino]methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 5015792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).