5-[(dibenzothiophen-3-ylamino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C19H15NO4S — CID 168537074

IUPAC5-[(dibenzothiophen-3-ylamino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccc3c(c2)sc2ccccc23)C(=O)O1
InChIInChI=1S/C19H15NO4S/c1-19(2)23-17(21)14(18(22)24-19)10-20-11-7-8-13-12-5-3-4-6-15(12)25-16(13)9-11/h3-10,20H,1-2H3
InChIKeyJCNQNJOUJYOARZ-UHFFFAOYSA-N
MW353.40 g/mol
LogP4.19
Rot. Bonds2

About 5-[(dibenzothiophen-3-ylamino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[(dibenzothiophen-3-ylamino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168537074) has the molecular formula C19H15NO4S and a molecular weight of 353.40 g/mol. Its IUPAC name is 5-[(dibenzothiophen-3-ylamino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(dibenzothiophen-3-ylamino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168537074
Molecular FormulaC19H15NO4S
Molecular Weight353.40 g/mol
Exact Mass353.07
IUPAC Name5-[(dibenzothiophen-3-ylamino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccc3c(c2)sc2ccccc23)C(=O)O1
InChIInChI=1S/C19H15NO4S/c1-19(2)23-17(21)14(18(22)24-19)10-20-11-7-8-13-12-5-3-4-6-15(12)25-16(13)9-11/h3-10,20H,1-2H3
InChIKeyJCNQNJOUJYOARZ-UHFFFAOYSA-N
XLogP4.19
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 54.19
H-Bond Donors ≤ 51
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 5-[(dibenzothiophen-3-ylamino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(dibenzothiophen-3-ylamino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168537074) is 5-[(dibenzothiophen-3-ylamino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(dibenzothiophen-3-ylamino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(dibenzothiophen-3-ylamino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNc2ccc3c(c2)sc2ccccc23)C(=O)O1.
What is the InChIKey of 5-[(dibenzothiophen-3-ylamino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is JCNQNJOUJYOARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO4S/c1-19(2)23-17(21)14(18(22)24-19)10-20-11-7-8-13-12-5-3-4-6-15(12)25-16(13)9-11/h3-10,20H,1-2H3.
What are the key properties of 5-[(dibenzothiophen-3-ylamino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(dibenzothiophen-3-ylamino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 353.40 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(dibenzothiophen-3-ylamino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168537074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).