(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

About (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

(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 (PubChem CID 110276233) has the molecular formula C24H23NO5S and a molecular weight of 437.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name	(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
PubChem CID	110276233
Molecular Formula	C24H23NO5S
Molecular Weight	437.52 g/mol
Exact Mass	437.13
IUPAC Name	(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
SMILES	Cc1cc2c(c3c1C(=O)/C(=C/C=C/c1ccccc1)O3)CN(C1CCS(=O)(=O)C1)CO2
InChI	InChI=1S/C24H23NO5S/c1-16-12-21-19(13-25(15-29-21)18-10-11-31(27,28)14-18)24-22(16)23(26)20(30-24)9-5-8-17-6-3-2-4-7-17/h2-9,12,18H,10-11,13-15H2,1H3/b8-5+,20-9-
InChIKey	RIITZKKHAMVUAN-AWUCTABVSA-N
XLogP	3.51
TPSA	72.91 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	3
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.52
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is Cc1cc2c(c3c1C(=O)/C(=C/C=C/c1ccccc1)O3)CN(C1CCS(=O)(=O)C1)CO2.

What is the InChIKey of (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?

The InChIKey is RIITZKKHAMVUAN-AWUCTABVSA-N. The full InChI is InChI=1S/C24H23NO5S/c1-16-12-21-19(13-25(15-29-21)18-10-11-31(27,28)14-18)24-22(16)23(26)20(30-24)9-5-8-17-6-3-2-4-7-17/h2-9,12,18H,10-11,13-15H2,1H3/b8-5+,20-9-.

What are the key properties of (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?

(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 has a molecular weight of 437.52 g/mol, XLogP of 3.51, 3 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)-4-methyl-2-[(E)-3-phenylprop-2-enylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one is sourced from PubChem (CID 110276233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).