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

C21H20N2O5S — CID 110276209

IUPAC(2Z)-8-(1,1-dioxothiolan-3-yl)-4-methyl-2-(pyridin-4-ylmethylidene)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
SMILESCc1cc2c(c3c1C(=O)/C(=C/c1ccncc1)O3)CN(C1CCS(=O)(=O)C1)CO2
InChIInChI=1S/C21H20N2O5S/c1-13-8-17-16(10-23(12-27-17)15-4-7-29(25,26)11-15)21-19(13)20(24)18(28-21)9-14-2-5-22-6-3-14/h2-3,5-6,8-9,15H,4,7,10-12H2,1H3/b18-9-
InChIKeyUREMBRHFNOGQTF-NVMNQCDNSA-N
MW412.47 g/mol
LogP2.35
Rot. Bonds2

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

(2Z)-8-(1,1-dioxothiolan-3-yl)-4-methyl-2-(pyridin-4-ylmethylidene)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (PubChem CID 110276209) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is (2Z)-8-(1,1-dioxothiolan-3-yl)-4-methyl-2-(pyridin-4-ylmethylidene)-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-(pyridin-4-ylmethylidene)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
PubChem CID110276209
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Name(2Z)-8-(1,1-dioxothiolan-3-yl)-4-methyl-2-(pyridin-4-ylmethylidene)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
SMILESCc1cc2c(c3c1C(=O)/C(=C/c1ccncc1)O3)CN(C1CCS(=O)(=O)C1)CO2
InChIInChI=1S/C21H20N2O5S/c1-13-8-17-16(10-23(12-27-17)15-4-7-29(25,26)11-15)21-19(13)20(24)18(28-21)9-14-2-5-22-6-3-14/h2-3,5-6,8-9,15H,4,7,10-12H2,1H3/b18-9-
InChIKeyUREMBRHFNOGQTF-NVMNQCDNSA-N
XLogP2.35
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2Z)-8-(1,1-dioxothiolan-3-yl)-4-methyl-2-(pyridin-4-ylmethylidene)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one with MolForge

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Related Compounds

(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-2-ylmethylidene)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 110276266
(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-(1,1-dioxothiolan-3-yl)-4-methyl-2-[(E)-3-phenylprop-2-enylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 110276233
(2Z)-8-(1,1-dioxothiolan-3-yl)-4-methyl-2-[(2,3,4-trimethoxyphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 110276230
(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
(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
(2E)-8-(1,1-dioxothiolan-3-yl)-2-[(4-ethoxyphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 110276322
(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)-2-[(2,6-dichlorophenyl)methylidene]-8-(1,1-dioxothiolan-3-yl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 110276319

Frequently Asked Questions

What is the IUPAC name of (2Z)-8-(1,1-dioxothiolan-3-yl)-4-methyl-2-(pyridin-4-ylmethylidene)-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-(pyridin-4-ylmethylidene)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (CID 110276209) is (2Z)-8-(1,1-dioxothiolan-3-yl)-4-methyl-2-(pyridin-4-ylmethylidene)-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-(pyridin-4-ylmethylidene)-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-(pyridin-4-ylmethylidene)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one is Cc1cc2c(c3c1C(=O)/C(=C/c1ccncc1)O3)CN(C1CCS(=O)(=O)C1)CO2.
What is the InChIKey of (2Z)-8-(1,1-dioxothiolan-3-yl)-4-methyl-2-(pyridin-4-ylmethylidene)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one?
The InChIKey is UREMBRHFNOGQTF-NVMNQCDNSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-13-8-17-16(10-23(12-27-17)15-4-7-29(25,26)11-15)21-19(13)20(24)18(28-21)9-14-2-5-22-6-3-14/h2-3,5-6,8-9,15H,4,7,10-12H2,1H3/b18-9-.
What are the key properties of (2Z)-8-(1,1-dioxothiolan-3-yl)-4-methyl-2-(pyridin-4-ylmethylidene)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one?
(2Z)-8-(1,1-dioxothiolan-3-yl)-4-methyl-2-(pyridin-4-ylmethylidene)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one has a molecular weight of 412.47 g/mol, XLogP of 2.35, 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-(pyridin-4-ylmethylidene)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one is sourced from PubChem (CID 110276209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).