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

C11H11NO4S — CID 164513063

IUPAC2,2-dimethyl-5-[(4-methyl-1,3-thiazol-5-yl)methylidene]-1,3-dioxane-4,6-dione
SMILESCc1ncsc1C=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C11H11NO4S/c1-6-8(17-5-12-6)4-7-9(13)15-11(2,3)16-10(7)14/h4-5H,1-3H3
InChIKeyZXDBBZALTXVQSL-UHFFFAOYSA-N
MW253.28 g/mol
LogP1.67
Rot. Bonds1

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

2,2-dimethyl-5-[(4-methyl-1,3-thiazol-5-yl)methylidene]-1,3-dioxane-4,6-dione (PubChem CID 164513063) has the molecular formula C11H11NO4S and a molecular weight of 253.28 g/mol. Its IUPAC name is 2,2-dimethyl-5-[(4-methyl-1,3-thiazol-5-yl)methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[(4-methyl-1,3-thiazol-5-yl)methylidene]-1,3-dioxane-4,6-dione
PubChem CID164513063
Molecular FormulaC11H11NO4S
Molecular Weight253.28 g/mol
Exact Mass253.04
IUPAC Name2,2-dimethyl-5-[(4-methyl-1,3-thiazol-5-yl)methylidene]-1,3-dioxane-4,6-dione
SMILESCc1ncsc1C=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C11H11NO4S/c1-6-8(17-5-12-6)4-7-9(13)15-11(2,3)16-10(7)14/h4-5H,1-3H3
InChIKeyZXDBBZALTXVQSL-UHFFFAOYSA-N
XLogP1.67
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[(4-methyl-1,3-thiazol-5-yl)methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[(4-methyl-1,3-thiazol-5-yl)methylidene]-1,3-dioxane-4,6-dione (CID 164513063) is 2,2-dimethyl-5-[(4-methyl-1,3-thiazol-5-yl)methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[(4-methyl-1,3-thiazol-5-yl)methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[(4-methyl-1,3-thiazol-5-yl)methylidene]-1,3-dioxane-4,6-dione is Cc1ncsc1C=C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 2,2-dimethyl-5-[(4-methyl-1,3-thiazol-5-yl)methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is ZXDBBZALTXVQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4S/c1-6-8(17-5-12-6)4-7-9(13)15-11(2,3)16-10(7)14/h4-5H,1-3H3.
What are the key properties of 2,2-dimethyl-5-[(4-methyl-1,3-thiazol-5-yl)methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[(4-methyl-1,3-thiazol-5-yl)methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 253.28 g/mol, XLogP of 1.67, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[(4-methyl-1,3-thiazol-5-yl)methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 164513063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).