5-[[4-(2,1,3-benzothiadiazol-5-ylmethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C20H16N2O5S — CID 168598764

IUPAC5-[[4-(2,1,3-benzothiadiazol-5-ylmethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2ccc(OCc3ccc4nsnc4c3)cc2)C(=O)O1
InChIInChI=1S/C20H16N2O5S/c1-20(2)26-18(23)15(19(24)27-20)9-12-3-6-14(7-4-12)25-11-13-5-8-16-17(10-13)22-28-21-16/h3-10H,11H2,1-2H3
InChIKeyJHARLIGGLHECNQ-UHFFFAOYSA-N
MW396.42 g/mol
LogP3.49
Rot. Bonds4

About 5-[[4-(2,1,3-benzothiadiazol-5-ylmethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[[4-(2,1,3-benzothiadiazol-5-ylmethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168598764) has the molecular formula C20H16N2O5S and a molecular weight of 396.42 g/mol. Its IUPAC name is 5-[[4-(2,1,3-benzothiadiazol-5-ylmethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[4-(2,1,3-benzothiadiazol-5-ylmethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168598764
Molecular FormulaC20H16N2O5S
Molecular Weight396.42 g/mol
Exact Mass396.08
IUPAC Name5-[[4-(2,1,3-benzothiadiazol-5-ylmethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2ccc(OCc3ccc4nsnc4c3)cc2)C(=O)O1
InChIInChI=1S/C20H16N2O5S/c1-20(2)26-18(23)15(19(24)27-20)9-12-3-6-14(7-4-12)25-11-13-5-8-16-17(10-13)22-28-21-16/h3-10H,11H2,1-2H3
InChIKeyJHARLIGGLHECNQ-UHFFFAOYSA-N
XLogP3.49
TPSA87.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Related Compounds

5-[[4-[(4-hydroxyphenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 143798930
5-[[4-[(3,5-difluorophenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598234
5-[[4-[(3,5-difluorophenoxy)methyl]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168597979
5-[[3,5-bis(phenylmethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599819
2,2-dimethyl-5-[(2-methyl-4-phenylmethoxyphenyl)methylidene]-1,3-dioxane-4,6-dione
CID 168598441
methyl 2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]acetate
CID 168598322
3-[4-(2,1,3-benzothiadiazol-5-ylmethoxy)phenyl]propan-1-amine
CID 170867715
2,2-dimethyl-5-[(4-propylphenyl)methylidene]-1,3-dioxane-4,6-dione
CID 168598319
5-[[4-(difluoromethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599881
methyl (2E)-2-[(2Z)-2-[[4-(2,1,3-benzothiadiazol-5-ylmethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926985
5-[[4-(4-bromophenoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598323
2,2-dimethyl-5-[[4-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylidene]-1,3-dioxane-4,6-dione
CID 168599324

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2,1,3-benzothiadiazol-5-ylmethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[4-(2,1,3-benzothiadiazol-5-ylmethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168598764) is 5-[[4-(2,1,3-benzothiadiazol-5-ylmethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[4-(2,1,3-benzothiadiazol-5-ylmethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[4-(2,1,3-benzothiadiazol-5-ylmethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=Cc2ccc(OCc3ccc4nsnc4c3)cc2)C(=O)O1.
What is the InChIKey of 5-[[4-(2,1,3-benzothiadiazol-5-ylmethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is JHARLIGGLHECNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O5S/c1-20(2)26-18(23)15(19(24)27-20)9-12-3-6-14(7-4-12)25-11-13-5-8-16-17(10-13)22-28-21-16/h3-10H,11H2,1-2H3.
What are the key properties of 5-[[4-(2,1,3-benzothiadiazol-5-ylmethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[4-(2,1,3-benzothiadiazol-5-ylmethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 396.42 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2,1,3-benzothiadiazol-5-ylmethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168598764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).