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

C22H21NO5S — CID 43842405

IUPAC(2Z)-8-(1,1-dioxothiolan-3-yl)-2-[(2-methylphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
SMILESCc1ccccc1/C=C1\Oc2c(ccc3c2CN(C2CCS(=O)(=O)C2)CO3)C1=O
InChIInChI=1S/C22H21NO5S/c1-14-4-2-3-5-15(14)10-20-21(24)17-6-7-19-18(22(17)28-20)11-23(13-27-19)16-8-9-29(25,26)12-16/h2-7,10,16H,8-9,11-13H2,1H3/b20-10-
InChIKeyATUAOKHXHXXBEH-JMIUGGIZSA-N
MW411.48 g/mol
LogP2.95
Rot. Bonds2

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

(2Z)-8-(1,1-dioxothiolan-3-yl)-2-[(2-methylphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (PubChem CID 43842405) has the molecular formula C22H21NO5S and a molecular weight of 411.48 g/mol. Its IUPAC name is (2Z)-8-(1,1-dioxothiolan-3-yl)-2-[(2-methylphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one.

Molecular Properties

Compound Name(2Z)-8-(1,1-dioxothiolan-3-yl)-2-[(2-methylphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
PubChem CID43842405
Molecular FormulaC22H21NO5S
Molecular Weight411.48 g/mol
Exact Mass411.11
IUPAC Name(2Z)-8-(1,1-dioxothiolan-3-yl)-2-[(2-methylphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
SMILESCc1ccccc1/C=C1\Oc2c(ccc3c2CN(C2CCS(=O)(=O)C2)CO3)C1=O
InChIInChI=1S/C22H21NO5S/c1-14-4-2-3-5-15(14)10-20-21(24)17-6-7-19-18(22(17)28-20)11-23(13-27-19)16-8-9-29(25,26)12-16/h2-7,10,16H,8-9,11-13H2,1H3/b20-10-
InChIKeyATUAOKHXHXXBEH-JMIUGGIZSA-N
XLogP2.95
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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
(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
(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
(2E)-8-(1,1-dioxothiolan-3-yl)-2-[(4-ethoxyphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 110276322
(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-[(2,3,4-trimethoxyphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 110276230
(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-[(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-(pyridin-4-ylmethylidene)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 110276209
(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

Frequently Asked Questions

What is the IUPAC name of (2Z)-8-(1,1-dioxothiolan-3-yl)-2-[(2-methylphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one?
The IUPAC name of (2Z)-8-(1,1-dioxothiolan-3-yl)-2-[(2-methylphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (CID 43842405) is (2Z)-8-(1,1-dioxothiolan-3-yl)-2-[(2-methylphenyl)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)-2-[(2-methylphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one?
The canonical SMILES for (2Z)-8-(1,1-dioxothiolan-3-yl)-2-[(2-methylphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one is Cc1ccccc1/C=C1\Oc2c(ccc3c2CN(C2CCS(=O)(=O)C2)CO3)C1=O.
What is the InChIKey of (2Z)-8-(1,1-dioxothiolan-3-yl)-2-[(2-methylphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one?
The InChIKey is ATUAOKHXHXXBEH-JMIUGGIZSA-N. The full InChI is InChI=1S/C22H21NO5S/c1-14-4-2-3-5-15(14)10-20-21(24)17-6-7-19-18(22(17)28-20)11-23(13-27-19)16-8-9-29(25,26)12-16/h2-7,10,16H,8-9,11-13H2,1H3/b20-10-.
What are the key properties of (2Z)-8-(1,1-dioxothiolan-3-yl)-2-[(2-methylphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one?
(2Z)-8-(1,1-dioxothiolan-3-yl)-2-[(2-methylphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one has a molecular weight of 411.48 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-8-(1,1-dioxothiolan-3-yl)-2-[(2-methylphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one is sourced from PubChem (CID 43842405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).