(2E)-8-(1,1-dioxothiolan-3-yl)-2-[(4-ethoxyphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one

C23H23NO6S — CID 110276322

IUPAC(2E)-8-(1,1-dioxothiolan-3-yl)-2-[(4-ethoxyphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
SMILESCCOc1ccc(/C=C2/Oc3c(ccc4c3CN(C3CCS(=O)(=O)C3)CO4)C2=O)cc1
InChIInChI=1S/C23H23NO6S/c1-2-28-17-5-3-15(4-6-17)11-21-22(25)18-7-8-20-19(23(18)30-21)12-24(14-29-20)16-9-10-31(26,27)13-16/h3-8,11,16H,2,9-10,12-14H2,1H3/b21-11+
InChIKeyMVVMJSJVTKOYCC-SRZZPIQSSA-N
MW441.51 g/mol
LogP3.04
Rot. Bonds4

About (2E)-8-(1,1-dioxothiolan-3-yl)-2-[(4-ethoxyphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one

(2E)-8-(1,1-dioxothiolan-3-yl)-2-[(4-ethoxyphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (PubChem CID 110276322) has the molecular formula C23H23NO6S and a molecular weight of 441.51 g/mol. Its IUPAC name is (2E)-8-(1,1-dioxothiolan-3-yl)-2-[(4-ethoxyphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one.

Molecular Properties

Compound Name(2E)-8-(1,1-dioxothiolan-3-yl)-2-[(4-ethoxyphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
PubChem CID110276322
Molecular FormulaC23H23NO6S
Molecular Weight441.51 g/mol
Exact Mass441.12
IUPAC Name(2E)-8-(1,1-dioxothiolan-3-yl)-2-[(4-ethoxyphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
SMILESCCOc1ccc(/C=C2/Oc3c(ccc4c3CN(C3CCS(=O)(=O)C3)CO4)C2=O)cc1
InChIInChI=1S/C23H23NO6S/c1-2-28-17-5-3-15(4-6-17)11-21-22(25)18-7-8-20-19(23(18)30-21)12-24(14-29-20)16-9-10-31(26,27)13-16/h3-8,11,16H,2,9-10,12-14H2,1H3/b21-11+
InChIKeyMVVMJSJVTKOYCC-SRZZPIQSSA-N
XLogP3.04
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2E)-8-(1,1-dioxothiolan-3-yl)-2-[(4-ethoxyphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2Z)-8-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-ethylphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 25282630
(2Z)-8-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4-propan-2-ylphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 25282599
(7Z)-3-(1,1-dioxothiolan-3-yl)-7-[(4-ethoxyphenyl)methylidene]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
CID 110276009
(2E)-8-(1,1-dioxothiolan-3-yl)-2-[(5-methylfuran-2-yl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 110276382
(2Z)-8-[(3R)-1,1-dioxothiolan-3-yl]-2-[(2-methylphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 25282622
(2Z)-8-(1,1-dioxothiolan-3-yl)-2-[(2-methylphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 43842405
(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
(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-8-(1,1-dioxothiolan-3-yl)-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 110276245
(2Z)-8-(1,1-dioxothiolan-3-yl)-4-methyl-2-(pyridin-4-ylmethylidene)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 110276209
(7Z)-3-[(3S)-1,1-dioxothiolan-3-yl]-7-[(4-fluorophenyl)methylidene]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
CID 39733984
(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
(2Z)-8-(2-methoxyethyl)-2-[(4-methoxyphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 25282498

Frequently Asked Questions

What is the IUPAC name of (2E)-8-(1,1-dioxothiolan-3-yl)-2-[(4-ethoxyphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one?
The IUPAC name of (2E)-8-(1,1-dioxothiolan-3-yl)-2-[(4-ethoxyphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (CID 110276322) is (2E)-8-(1,1-dioxothiolan-3-yl)-2-[(4-ethoxyphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one.
What is the SMILES notation for (2E)-8-(1,1-dioxothiolan-3-yl)-2-[(4-ethoxyphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one?
The canonical SMILES for (2E)-8-(1,1-dioxothiolan-3-yl)-2-[(4-ethoxyphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one is CCOc1ccc(/C=C2/Oc3c(ccc4c3CN(C3CCS(=O)(=O)C3)CO4)C2=O)cc1.
What is the InChIKey of (2E)-8-(1,1-dioxothiolan-3-yl)-2-[(4-ethoxyphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one?
The InChIKey is MVVMJSJVTKOYCC-SRZZPIQSSA-N. The full InChI is InChI=1S/C23H23NO6S/c1-2-28-17-5-3-15(4-6-17)11-21-22(25)18-7-8-20-19(23(18)30-21)12-24(14-29-20)16-9-10-31(26,27)13-16/h3-8,11,16H,2,9-10,12-14H2,1H3/b21-11+.
What are the key properties of (2E)-8-(1,1-dioxothiolan-3-yl)-2-[(4-ethoxyphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one?
(2E)-8-(1,1-dioxothiolan-3-yl)-2-[(4-ethoxyphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one has a molecular weight of 441.51 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-8-(1,1-dioxothiolan-3-yl)-2-[(4-ethoxyphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one is sourced from PubChem (CID 110276322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).