(2Z)-8-(1,1-dioxothiolan-3-yl)-4-methyl-2-[(5-methylfuran-2-yl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one

C21H21NO6S — CID 110276236

About (2Z)-8-(1,1-dioxothiolan-3-yl)-4-methyl-2-[(5-methylfuran-2-yl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one

(2Z)-8-(1,1-dioxothiolan-3-yl)-4-methyl-2-[(5-methylfuran-2-yl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (PubChem CID 110276236) has the molecular formula C21H21NO6S and a molecular weight of 415.47 g/mol. Its IUPAC name is (2Z)-8-(1,1-dioxothiolan-3-yl)-4-methyl-2-[(5-methylfuran-2-yl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one.

Molecular Properties

• Compound Name: (2Z)-8-(1,1-dioxothiolan-3-yl)-4-methyl-2-[(5-methylfuran-2-yl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
• PubChem CID: 110276236
• Molecular Formula: C21H21NO6S
• Molecular Weight: 415.47 g/mol
• Exact Mass: 415.11
• IUPAC Name: (2Z)-8-(1,1-dioxothiolan-3-yl)-4-methyl-2-[(5-methylfuran-2-yl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
• SMILES: Cc1ccc(/C=C2\Oc3c4c(cc(C)c3C2=O)OCN(C2CCS(=O)(=O)C2)C4)o1
• InChI: InChI=1S/C21H21NO6S/c1-12-7-17-16(9-22(11-26-17)14-5-6-29(24,25)10-14)21-19(12)20(23)18(28-21)8-15-4-3-13(2)27-15/h3-4,7-8,14H,5-6,9-11H2,1-2H3/b18-8-
• InChIKey: ZXJSRYWIZWZXFF-LSCVHKIXSA-N
• XLogP: 2.85
• TPSA: 86.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.47
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_I(6)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-8-(1,1-dioxothiolan-3-yl)-4-methyl-2-[(5-methylfuran-2-yl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one?

The IUPAC name of (2Z)-8-(1,1-dioxothiolan-3-yl)-4-methyl-2-[(5-methylfuran-2-yl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (CID 110276236) is (2Z)-8-(1,1-dioxothiolan-3-yl)-4-methyl-2-[(5-methylfuran-2-yl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one.

What is the SMILES notation for (2Z)-8-(1,1-dioxothiolan-3-yl)-4-methyl-2-[(5-methylfuran-2-yl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one?

The canonical SMILES for (2Z)-8-(1,1-dioxothiolan-3-yl)-4-methyl-2-[(5-methylfuran-2-yl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one is Cc1ccc(/C=C2\Oc3c4c(cc(C)c3C2=O)OCN(C2CCS(=O)(=O)C2)C4)o1.

What is the InChIKey of (2Z)-8-(1,1-dioxothiolan-3-yl)-4-methyl-2-[(5-methylfuran-2-yl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one?

The InChIKey is ZXJSRYWIZWZXFF-LSCVHKIXSA-N. The full InChI is InChI=1S/C21H21NO6S/c1-12-7-17-16(9-22(11-26-17)14-5-6-29(24,25)10-14)21-19(12)20(23)18(28-21)8-15-4-3-13(2)27-15/h3-4,7-8,14H,5-6,9-11H2,1-2H3/b18-8-.

What are the key properties of (2Z)-8-(1,1-dioxothiolan-3-yl)-4-methyl-2-[(5-methylfuran-2-yl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one?

(2Z)-8-(1,1-dioxothiolan-3-yl)-4-methyl-2-[(5-methylfuran-2-yl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one has a molecular weight of 415.47 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-8-(1,1-dioxothiolan-3-yl)-4-methyl-2-[(5-methylfuran-2-yl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one is sourced from PubChem (CID 110276236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).