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

C24H25NO6S — CID 110276009

IUPAC(7Z)-3-(1,1-dioxothiolan-3-yl)-7-[(4-ethoxyphenyl)methylidene]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
SMILESCCOc1ccc(/C=C2\Oc3c(cc4c(c3C)OCN(C3CCS(=O)(=O)C3)C4)C2=O)cc1
InChIInChI=1S/C24H25NO6S/c1-3-29-19-6-4-16(5-7-19)10-21-22(26)20-11-17-12-25(18-8-9-32(27,28)13-18)14-30-23(17)15(2)24(20)31-21/h4-7,10-11,18H,3,8-9,12-14H2,1-2H3/b21-10-
InChIKeyITGSBHIKHMJFAA-FBHDLOMBSA-N
MW455.53 g/mol
LogP3.35
Rot. Bonds4

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

(7Z)-3-(1,1-dioxothiolan-3-yl)-7-[(4-ethoxyphenyl)methylidene]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one (PubChem CID 110276009) has the molecular formula C24H25NO6S and a molecular weight of 455.53 g/mol. Its IUPAC name is (7Z)-3-(1,1-dioxothiolan-3-yl)-7-[(4-ethoxyphenyl)methylidene]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one.

Molecular Properties

Compound Name(7Z)-3-(1,1-dioxothiolan-3-yl)-7-[(4-ethoxyphenyl)methylidene]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
PubChem CID110276009
Molecular FormulaC24H25NO6S
Molecular Weight455.53 g/mol
Exact Mass455.14
IUPAC Name(7Z)-3-(1,1-dioxothiolan-3-yl)-7-[(4-ethoxyphenyl)methylidene]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
SMILESCCOc1ccc(/C=C2\Oc3c(cc4c(c3C)OCN(C3CCS(=O)(=O)C3)C4)C2=O)cc1
InChIInChI=1S/C24H25NO6S/c1-3-29-19-6-4-16(5-7-19)10-21-22(26)20-11-17-12-25(18-8-9-32(27,28)13-18)14-30-23(17)15(2)24(20)31-21/h4-7,10-11,18H,3,8-9,12-14H2,1-2H3/b21-10-
InChIKeyITGSBHIKHMJFAA-FBHDLOMBSA-N
XLogP3.35
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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
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
(2E)-8-(1,1-dioxothiolan-3-yl)-2-[(4-ethoxyphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 110276322
(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
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
(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
3-cyclopentyl-9-methyl-7-(pyridin-3-ylmethylidene)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
CID 78149198
(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-[(5-methylfuran-2-yl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 110276382
(7Z)-7-[(4-methoxyphenyl)methylidene]-9-methyl-3-(2-morpholin-4-ylethyl)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
CID 39734914
(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

Frequently Asked Questions

What is the IUPAC name of (7Z)-3-(1,1-dioxothiolan-3-yl)-7-[(4-ethoxyphenyl)methylidene]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one?
The IUPAC name of (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) is (7Z)-3-(1,1-dioxothiolan-3-yl)-7-[(4-ethoxyphenyl)methylidene]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one.
What is the SMILES notation for (7Z)-3-(1,1-dioxothiolan-3-yl)-7-[(4-ethoxyphenyl)methylidene]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one?
The canonical SMILES for (7Z)-3-(1,1-dioxothiolan-3-yl)-7-[(4-ethoxyphenyl)methylidene]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one is CCOc1ccc(/C=C2\Oc3c(cc4c(c3C)OCN(C3CCS(=O)(=O)C3)C4)C2=O)cc1.
What is the InChIKey of (7Z)-3-(1,1-dioxothiolan-3-yl)-7-[(4-ethoxyphenyl)methylidene]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one?
The InChIKey is ITGSBHIKHMJFAA-FBHDLOMBSA-N. The full InChI is InChI=1S/C24H25NO6S/c1-3-29-19-6-4-16(5-7-19)10-21-22(26)20-11-17-12-25(18-8-9-32(27,28)13-18)14-30-23(17)15(2)24(20)31-21/h4-7,10-11,18H,3,8-9,12-14H2,1-2H3/b21-10-.
What are the key properties of (7Z)-3-(1,1-dioxothiolan-3-yl)-7-[(4-ethoxyphenyl)methylidene]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one?
(7Z)-3-(1,1-dioxothiolan-3-yl)-7-[(4-ethoxyphenyl)methylidene]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one has a molecular weight of 455.53 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-3-(1,1-dioxothiolan-3-yl)-7-[(4-ethoxyphenyl)methylidene]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one is sourced from PubChem (CID 110276009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).