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

C20H11FN2O4S2 — CID 135653557

IUPAC(7E)-7-[[3-(2-fluorophenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESO=C1N=c2cc3c(cc2=C/C1=C\c1sc(=S)n(-c2ccccc2F)c1O)OCO3
InChIInChI=1S/C20H11FN2O4S2/c21-12-3-1-2-4-14(12)23-19(25)17(29-20(23)28)7-11-5-10-6-15-16(27-9-26-15)8-13(10)22-18(11)24/h1-8,25H,9H2/b11-7+
InChIKeyLHNWWHSOHIECLZ-YRNVUSSQSA-N
MW426.45 g/mol
LogP2.87
Rot. Bonds2

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

(7E)-7-[[3-(2-fluorophenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one (PubChem CID 135653557) has the molecular formula C20H11FN2O4S2 and a molecular weight of 426.45 g/mol. Its IUPAC name is (7E)-7-[[3-(2-fluorophenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one.

Molecular Properties

Compound Name(7E)-7-[[3-(2-fluorophenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one
PubChem CID135653557
Molecular FormulaC20H11FN2O4S2
Molecular Weight426.45 g/mol
Exact Mass426.01
IUPAC Name(7E)-7-[[3-(2-fluorophenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESO=C1N=c2cc3c(cc2=C/C1=C\c1sc(=S)n(-c2ccccc2F)c1O)OCO3
InChIInChI=1S/C20H11FN2O4S2/c21-12-3-1-2-4-14(12)23-19(25)17(29-20(23)28)7-11-5-10-6-15-16(27-9-26-15)8-13(10)22-18(11)24/h1-8,25H,9H2/b11-7+
InChIKeyLHNWWHSOHIECLZ-YRNVUSSQSA-N
XLogP2.87
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7E)-7-[[3-(2-fluorophenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one?
The IUPAC name of (7E)-7-[[3-(2-fluorophenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one (CID 135653557) is (7E)-7-[[3-(2-fluorophenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one.
What is the SMILES notation for (7E)-7-[[3-(2-fluorophenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one?
The canonical SMILES for (7E)-7-[[3-(2-fluorophenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one is O=C1N=c2cc3c(cc2=C/C1=C\c1sc(=S)n(-c2ccccc2F)c1O)OCO3.
What is the InChIKey of (7E)-7-[[3-(2-fluorophenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one?
The InChIKey is LHNWWHSOHIECLZ-YRNVUSSQSA-N. The full InChI is InChI=1S/C20H11FN2O4S2/c21-12-3-1-2-4-14(12)23-19(25)17(29-20(23)28)7-11-5-10-6-15-16(27-9-26-15)8-13(10)22-18(11)24/h1-8,25H,9H2/b11-7+.
What are the key properties of (7E)-7-[[3-(2-fluorophenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one?
(7E)-7-[[3-(2-fluorophenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one has a molecular weight of 426.45 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-7-[[3-(2-fluorophenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one is sourced from PubChem (CID 135653557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).