(8Z)-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

C21H13FN2O4S2 — CID 135658109

IUPAC(8Z)-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
SMILESO=C1N=c2cc3c(cc2=C/C1=C/c1sc(=S)n(-c2cccc(F)c2)c1O)OCCO3
InChIInChI=1S/C21H13FN2O4S2/c22-13-2-1-3-14(9-13)24-20(26)18(30-21(24)29)8-12-6-11-7-16-17(28-5-4-27-16)10-15(11)23-19(12)25/h1-3,6-10,26H,4-5H2/b12-8-
InChIKeyTWXJYBNELAHFFH-WQLSENKSSA-N
MW440.48 g/mol
LogP2.91
Rot. Bonds2

About (8Z)-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

(8Z)-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 (PubChem CID 135658109) has the molecular formula C21H13FN2O4S2 and a molecular weight of 440.48 g/mol. Its IUPAC name is (8Z)-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.

Molecular Properties

Compound Name(8Z)-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
PubChem CID135658109
Molecular FormulaC21H13FN2O4S2
Molecular Weight440.48 g/mol
Exact Mass440.03
IUPAC Name(8Z)-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
SMILESO=C1N=c2cc3c(cc2=C/C1=C/c1sc(=S)n(-c2cccc(F)c2)c1O)OCCO3
InChIInChI=1S/C21H13FN2O4S2/c22-13-2-1-3-14(9-13)24-20(26)18(30-21(24)29)8-12-6-11-7-16-17(28-5-4-27-16)10-15(11)23-19(12)25/h1-3,6-10,26H,4-5H2/b12-8-
InChIKeyTWXJYBNELAHFFH-WQLSENKSSA-N
XLogP2.91
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 52.91
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'}

Analyze (8Z)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8Z)-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?
The IUPAC name of (8Z)-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 135658109) is (8Z)-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.
What is the SMILES notation for (8Z)-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?
The canonical SMILES for (8Z)-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 is O=C1N=c2cc3c(cc2=C/C1=C/c1sc(=S)n(-c2cccc(F)c2)c1O)OCCO3.
What is the InChIKey of (8Z)-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?
The InChIKey is TWXJYBNELAHFFH-WQLSENKSSA-N. The full InChI is InChI=1S/C21H13FN2O4S2/c22-13-2-1-3-14(9-13)24-20(26)18(30-21(24)29)8-12-6-11-7-16-17(28-5-4-27-16)10-15(11)23-19(12)25/h1-3,6-10,26H,4-5H2/b12-8-.
What are the key properties of (8Z)-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?
(8Z)-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 has a molecular weight of 440.48 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8Z)-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 is sourced from PubChem (CID 135658109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).