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

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

(2Z)-8-[(3R)-1,1-dioxothiolan-3-yl]-2-[(2-methylphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (PubChem CID 25282622) has the molecular formula C22H21NO5S and a molecular weight of 411.48 g/mol. Its IUPAC name is (2Z)-8-[(3R)-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-[(3R)-1,1-dioxothiolan-3-yl]-2-[(2-methylphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
PubChem CID	25282622
Molecular Formula	C22H21NO5S
Molecular Weight	411.48 g/mol
Exact Mass	411.11
IUPAC Name	(2Z)-8-[(3R)-1,1-dioxothiolan-3-yl]-2-[(2-methylphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
SMILES	Cc1ccccc1/C=C1\Oc2c(ccc3c2CN([C@@H]2CCS(=O)(=O)C2)CO3)C1=O
InChI	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-/t16-/m1/s1
InChIKey	ATUAOKHXHXXBEH-HSGPEQJXSA-N
XLogP	2.95
TPSA	72.91 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	2
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.48
LogP ≤ 5	2.95
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-[(3R)-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-[(3R)-1,1-dioxothiolan-3-yl]-2-[(2-methylphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (CID 25282622) is (2Z)-8-[(3R)-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-[(3R)-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-[(3R)-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([C@@H]2CCS(=O)(=O)C2)CO3)C1=O.

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

The InChIKey is ATUAOKHXHXXBEH-HSGPEQJXSA-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-/t16-/m1/s1.

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

(2Z)-8-[(3R)-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-[(3R)-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 25282622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).