(7Z)-3-(1,1-dioxothiolan-3-yl)-9-methyl-7-[(3,4,5-trimethoxyphenyl)methylidene]-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one

C25H27NO8S — CID 110275986

IUPAC(7Z)-3-(1,1-dioxothiolan-3-yl)-9-methyl-7-[(3,4,5-trimethoxyphenyl)methylidene]-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
SMILESCOc1cc(/C=C2\Oc3c(cc4c(c3C)OCN(C3CCS(=O)(=O)C3)C4)C2=O)cc(OC)c1OC
InChIInChI=1S/C25H27NO8S/c1-14-23-16(11-26(13-33-23)17-5-6-35(28,29)12-17)10-18-22(27)19(34-24(14)18)7-15-8-20(30-2)25(32-4)21(9-15)31-3/h7-10,17H,5-6,11-13H2,1-4H3/b19-7-
InChIKeyRDFUIHHYANYZAG-GXHLCREISA-N
MW501.56 g/mol
LogP2.98
Rot. Bonds5

About (7Z)-3-(1,1-dioxothiolan-3-yl)-9-methyl-7-[(3,4,5-trimethoxyphenyl)methylidene]-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one

(7Z)-3-(1,1-dioxothiolan-3-yl)-9-methyl-7-[(3,4,5-trimethoxyphenyl)methylidene]-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one (PubChem CID 110275986) has the molecular formula C25H27NO8S and a molecular weight of 501.56 g/mol. Its IUPAC name is (7Z)-3-(1,1-dioxothiolan-3-yl)-9-methyl-7-[(3,4,5-trimethoxyphenyl)methylidene]-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one.

Molecular Properties

Compound Name(7Z)-3-(1,1-dioxothiolan-3-yl)-9-methyl-7-[(3,4,5-trimethoxyphenyl)methylidene]-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
PubChem CID110275986
Molecular FormulaC25H27NO8S
Molecular Weight501.56 g/mol
Exact Mass501.15
IUPAC Name(7Z)-3-(1,1-dioxothiolan-3-yl)-9-methyl-7-[(3,4,5-trimethoxyphenyl)methylidene]-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
SMILESCOc1cc(/C=C2\Oc3c(cc4c(c3C)OCN(C3CCS(=O)(=O)C3)C4)C2=O)cc(OC)c1OC
InChIInChI=1S/C25H27NO8S/c1-14-23-16(11-26(13-33-23)17-5-6-35(28,29)12-17)10-18-22(27)19(34-24(14)18)7-15-8-20(30-2)25(32-4)21(9-15)31-3/h7-10,17H,5-6,11-13H2,1-4H3/b19-7-
InChIKeyRDFUIHHYANYZAG-GXHLCREISA-N
XLogP2.98
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.56
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (7Z)-3-(1,1-dioxothiolan-3-yl)-9-methyl-7-[(3,4,5-trimethoxyphenyl)methylidene]-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one with MolForge

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Related Compounds

7-[(3,4-dimethoxyphenyl)methylidene]-3-[(3S)-1,1-dioxothiolan-3-yl]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
CID 163146922
(7E)-3-(1,1-dioxothiolan-3-yl)-7-[(3-methoxyphenyl)methylidene]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
CID 42649397
(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
(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
3-[(3S)-1,1-dioxothiolan-3-yl]-7-[(3-fluorophenyl)methylidene]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
CID 162809482
3-cyclopentyl-9-methyl-7-(pyridin-3-ylmethylidene)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
CID 78149198
(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
(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-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-ethylphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 25282630
(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-[(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

Frequently Asked Questions

What is the IUPAC name of (7Z)-3-(1,1-dioxothiolan-3-yl)-9-methyl-7-[(3,4,5-trimethoxyphenyl)methylidene]-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one?
The IUPAC name of (7Z)-3-(1,1-dioxothiolan-3-yl)-9-methyl-7-[(3,4,5-trimethoxyphenyl)methylidene]-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one (CID 110275986) is (7Z)-3-(1,1-dioxothiolan-3-yl)-9-methyl-7-[(3,4,5-trimethoxyphenyl)methylidene]-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one.
What is the SMILES notation for (7Z)-3-(1,1-dioxothiolan-3-yl)-9-methyl-7-[(3,4,5-trimethoxyphenyl)methylidene]-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one?
The canonical SMILES for (7Z)-3-(1,1-dioxothiolan-3-yl)-9-methyl-7-[(3,4,5-trimethoxyphenyl)methylidene]-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one is COc1cc(/C=C2\Oc3c(cc4c(c3C)OCN(C3CCS(=O)(=O)C3)C4)C2=O)cc(OC)c1OC.
What is the InChIKey of (7Z)-3-(1,1-dioxothiolan-3-yl)-9-methyl-7-[(3,4,5-trimethoxyphenyl)methylidene]-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one?
The InChIKey is RDFUIHHYANYZAG-GXHLCREISA-N. The full InChI is InChI=1S/C25H27NO8S/c1-14-23-16(11-26(13-33-23)17-5-6-35(28,29)12-17)10-18-22(27)19(34-24(14)18)7-15-8-20(30-2)25(32-4)21(9-15)31-3/h7-10,17H,5-6,11-13H2,1-4H3/b19-7-.
What are the key properties of (7Z)-3-(1,1-dioxothiolan-3-yl)-9-methyl-7-[(3,4,5-trimethoxyphenyl)methylidene]-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one?
(7Z)-3-(1,1-dioxothiolan-3-yl)-9-methyl-7-[(3,4,5-trimethoxyphenyl)methylidene]-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one has a molecular weight of 501.56 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-3-(1,1-dioxothiolan-3-yl)-9-methyl-7-[(3,4,5-trimethoxyphenyl)methylidene]-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one is sourced from PubChem (CID 110275986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).