7-[[3-(4-fluorophenyl)-4-hydroxy-2-oxo-1,3-thiazol-5-yl]methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one

C20H11FN2O5S — CID 137091567

IUPAC7-[[3-(4-fluorophenyl)-4-hydroxy-2-oxo-1,3-thiazol-5-yl]methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESO=C1N=c2cc3c(cc2=CC1=Cc1sc(=O)n(-c2ccc(F)cc2)c1O)OCO3
InChIInChI=1S/C20H11FN2O5S/c21-12-1-3-13(4-2-12)23-19(25)17(29-20(23)26)7-11-5-10-6-15-16(28-9-27-15)8-14(10)22-18(11)24/h1-8,25H,9H2
InChIKeyIUUROMWWEUJGJM-UHFFFAOYSA-N
MW410.38 g/mol
LogP1.50
Rot. Bonds2

About 7-[[3-(4-fluorophenyl)-4-hydroxy-2-oxo-1,3-thiazol-5-yl]methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one

7-[[3-(4-fluorophenyl)-4-hydroxy-2-oxo-1,3-thiazol-5-yl]methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one (PubChem CID 137091567) has the molecular formula C20H11FN2O5S and a molecular weight of 410.38 g/mol. Its IUPAC name is 7-[[3-(4-fluorophenyl)-4-hydroxy-2-oxo-1,3-thiazol-5-yl]methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one.

Molecular Properties

Compound Name7-[[3-(4-fluorophenyl)-4-hydroxy-2-oxo-1,3-thiazol-5-yl]methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one
PubChem CID137091567
Molecular FormulaC20H11FN2O5S
Molecular Weight410.38 g/mol
Exact Mass410.04
IUPAC Name7-[[3-(4-fluorophenyl)-4-hydroxy-2-oxo-1,3-thiazol-5-yl]methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESO=C1N=c2cc3c(cc2=CC1=Cc1sc(=O)n(-c2ccc(F)cc2)c1O)OCO3
InChIInChI=1S/C20H11FN2O5S/c21-12-1-3-13(4-2-12)23-19(25)17(29-20(23)26)7-11-5-10-6-15-16(28-9-27-15)8-14(10)22-18(11)24/h1-8,25H,9H2
InChIKeyIUUROMWWEUJGJM-UHFFFAOYSA-N
XLogP1.50
TPSA90.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-8-((3-(3-fluorophenyl)-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7(6H)-one
CID 135653093
(E)-7-((3-(3-fluorophenyl)-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)-[1,3]dioxolo[4,5-g]quinolin-6(5H)-one
CID 135653478
(E)-7-((3-(2-fluorophenyl)-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)-[1,3]dioxolo[4,5-g]quinolin-6(5H)-one
CID 135653557
7-{(Z)-[3-(2-fluorophenyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}[1,3]dioxolo[4,5-g]quinolin-6(5H)-one
CID 135658104
8-{(Z)-[3-(3-fluorophenyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-2,3-dihydro[1,4]dioxino[2,3-g]quinolin-7(6H)-one
CID 135658109
3-(3-fluorophenyl)-5-[(6-oxo(5-hydro-2H-1,3-dioxolano[4,5-g]quinolin-7-yl))met hylene]-2-thioxo-1,3-thiazolidin-4-one
CID 135957123
7-[[3-(2-Fluorophenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 136157355
7-[[3-(3-Fluorophenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 136157356
8-[[3-(3-Fluorophenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-one
CID 136157361
(8Z)-8-[[3-(4-fluorophenyl)-4-hydroxy-2-oxo-1,3-thiazol-5-yl]methylidene]-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-one
CID 136663165
(7Z)-7-[[3-(4-fluorophenyl)-4-hydroxy-2-oxo-1,3-thiazol-5-yl]methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 136663166
8-[[3-(4-Fluorophenyl)-4-hydroxy-2-oxo-1,3-thiazol-5-yl]methylidene]-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-one
CID 137091573

Frequently Asked Questions

What is the IUPAC name of 7-[[3-(4-fluorophenyl)-4-hydroxy-2-oxo-1,3-thiazol-5-yl]methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one?
The IUPAC name of 7-[[3-(4-fluorophenyl)-4-hydroxy-2-oxo-1,3-thiazol-5-yl]methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one (CID 137091567) is 7-[[3-(4-fluorophenyl)-4-hydroxy-2-oxo-1,3-thiazol-5-yl]methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one.
What is the SMILES notation for 7-[[3-(4-fluorophenyl)-4-hydroxy-2-oxo-1,3-thiazol-5-yl]methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one?
The canonical SMILES for 7-[[3-(4-fluorophenyl)-4-hydroxy-2-oxo-1,3-thiazol-5-yl]methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one is O=C1N=c2cc3c(cc2=CC1=Cc1sc(=O)n(-c2ccc(F)cc2)c1O)OCO3.
What is the InChIKey of 7-[[3-(4-fluorophenyl)-4-hydroxy-2-oxo-1,3-thiazol-5-yl]methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one?
The InChIKey is IUUROMWWEUJGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11FN2O5S/c21-12-1-3-13(4-2-12)23-19(25)17(29-20(23)26)7-11-5-10-6-15-16(28-9-27-15)8-14(10)22-18(11)24/h1-8,25H,9H2.
What are the key properties of 7-[[3-(4-fluorophenyl)-4-hydroxy-2-oxo-1,3-thiazol-5-yl]methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one?
7-[[3-(4-fluorophenyl)-4-hydroxy-2-oxo-1,3-thiazol-5-yl]methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one has a molecular weight of 410.38 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3-(4-fluorophenyl)-4-hydroxy-2-oxo-1,3-thiazol-5-yl]methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one is sourced from PubChem (CID 137091567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).