(2Z)-2-[(2,6-dichlorophenyl)methylidene]-8-(1,1-dioxothiolan-3-yl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one

C21H17Cl2NO5S — CID 110276319

About (2Z)-2-[(2,6-dichlorophenyl)methylidene]-8-(1,1-dioxothiolan-3-yl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one

(2Z)-2-[(2,6-dichlorophenyl)methylidene]-8-(1,1-dioxothiolan-3-yl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (PubChem CID 110276319) has the molecular formula C21H17Cl2NO5S and a molecular weight of 466.34 g/mol. Its IUPAC name is (2Z)-2-[(2,6-dichlorophenyl)methylidene]-8-(1,1-dioxothiolan-3-yl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one.

Molecular Properties

• Compound Name: (2Z)-2-[(2,6-dichlorophenyl)methylidene]-8-(1,1-dioxothiolan-3-yl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
• PubChem CID: 110276319
• Molecular Formula: C21H17Cl2NO5S
• Molecular Weight: 466.34 g/mol
• Exact Mass: 465.02
• IUPAC Name: (2Z)-2-[(2,6-dichlorophenyl)methylidene]-8-(1,1-dioxothiolan-3-yl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
• SMILES: O=C1/C(=C/c2c(Cl)cccc2Cl)Oc2c1ccc1c2CN(C2CCS(=O)(=O)C2)CO1
• InChI: InChI=1S/C21H17Cl2NO5S/c22-16-2-1-3-17(23)14(16)8-19-20(25)13-4-5-18-15(21(13)29-19)9-24(11-28-18)12-6-7-30(26,27)10-12/h1-5,8,12H,6-7,9-11H2/b19-8-
• InChIKey: HSSMIVLXZMZTKE-UWVJOHFNSA-N
• XLogP: 3.95
• TPSA: 72.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.34
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2,6-dichlorophenyl)methylidene]-8-(1,1-dioxothiolan-3-yl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one?

The IUPAC name of (2Z)-2-[(2,6-dichlorophenyl)methylidene]-8-(1,1-dioxothiolan-3-yl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (CID 110276319) is (2Z)-2-[(2,6-dichlorophenyl)methylidene]-8-(1,1-dioxothiolan-3-yl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one.

What is the SMILES notation for (2Z)-2-[(2,6-dichlorophenyl)methylidene]-8-(1,1-dioxothiolan-3-yl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one?

The canonical SMILES for (2Z)-2-[(2,6-dichlorophenyl)methylidene]-8-(1,1-dioxothiolan-3-yl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one is O=C1/C(=C/c2c(Cl)cccc2Cl)Oc2c1ccc1c2CN(C2CCS(=O)(=O)C2)CO1.

What is the InChIKey of (2Z)-2-[(2,6-dichlorophenyl)methylidene]-8-(1,1-dioxothiolan-3-yl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one?

The InChIKey is HSSMIVLXZMZTKE-UWVJOHFNSA-N. The full InChI is InChI=1S/C21H17Cl2NO5S/c22-16-2-1-3-17(23)14(16)8-19-20(25)13-4-5-18-15(21(13)29-19)9-24(11-28-18)12-6-7-30(26,27)10-12/h1-5,8,12H,6-7,9-11H2/b19-8-.

What are the key properties of (2Z)-2-[(2,6-dichlorophenyl)methylidene]-8-(1,1-dioxothiolan-3-yl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one?

(2Z)-2-[(2,6-dichlorophenyl)methylidene]-8-(1,1-dioxothiolan-3-yl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one has a molecular weight of 466.34 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(2,6-dichlorophenyl)methylidene]-8-(1,1-dioxothiolan-3-yl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one is sourced from PubChem (CID 110276319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).