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

C24H22N2O4S — CID 168539824

IUPAC5-[[3-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCc1ccc(C)c(-c2csc(-c3cccc(NC=C4C(=O)OC(C)(C)OC4=O)c3)n2)c1
InChIInChI=1S/C24H22N2O4S/c1-14-8-9-15(2)18(10-14)20-13-31-21(26-20)16-6-5-7-17(11-16)25-12-19-22(27)29-24(3,4)30-23(19)28/h5-13,25H,1-4H3
InChIKeyONKGLUNTXFRJTB-UHFFFAOYSA-N
MW434.52 g/mol
LogP5.23
Rot. Bonds4

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

5-[[3-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168539824) has the molecular formula C24H22N2O4S and a molecular weight of 434.52 g/mol. Its IUPAC name is 5-[[3-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[3-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168539824
Molecular FormulaC24H22N2O4S
Molecular Weight434.52 g/mol
Exact Mass434.13
IUPAC Name5-[[3-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCc1ccc(C)c(-c2csc(-c3cccc(NC=C4C(=O)OC(C)(C)OC4=O)c3)n2)c1
InChIInChI=1S/C24H22N2O4S/c1-14-8-9-15(2)18(10-14)20-13-31-21(26-20)16-6-5-7-17(11-16)25-12-19-22(27)29-24(3,4)30-23(19)28/h5-13,25H,1-4H3
InChIKeyONKGLUNTXFRJTB-UHFFFAOYSA-N
XLogP5.23
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.52
LogP ≤ 55.23
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[3-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168539824) is 5-[[3-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[3-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[3-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is Cc1ccc(C)c(-c2csc(-c3cccc(NC=C4C(=O)OC(C)(C)OC4=O)c3)n2)c1.
What is the InChIKey of 5-[[3-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is ONKGLUNTXFRJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4S/c1-14-8-9-15(2)18(10-14)20-13-31-21(26-20)16-6-5-7-17(11-16)25-12-19-22(27)29-24(3,4)30-23(19)28/h5-13,25H,1-4H3.
What are the key properties of 5-[[3-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[3-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 434.52 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168539824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).