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

C21H13FN2O5S — CID 137091573

IUPAC8-[[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
SMILESO=C1N=c2cc3c(cc2=CC1=Cc1sc(=O)n(-c2ccc(F)cc2)c1O)OCCO3
InChIInChI=1S/C21H13FN2O5S/c22-13-1-3-14(4-2-13)24-20(26)18(30-21(24)27)9-12-7-11-8-16-17(29-6-5-28-16)10-15(11)23-19(12)25/h1-4,7-10,26H,5-6H2
InChIKeyBNYWJELZABDFGZ-UHFFFAOYSA-N
MW424.41 g/mol
LogP1.54
Rot. Bonds2

About 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

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 (PubChem CID 137091573) has the molecular formula C21H13FN2O5S and a molecular weight of 424.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-[[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
PubChem CID137091573
Molecular FormulaC21H13FN2O5S
Molecular Weight424.41 g/mol
Exact Mass424.05
IUPAC Name8-[[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
SMILESO=C1N=c2cc3c(cc2=CC1=Cc1sc(=O)n(-c2ccc(F)cc2)c1O)OCCO3
InChIInChI=1S/C21H13FN2O5S/c22-13-1-3-14(4-2-13)24-20(26)18(30-21(24)27)9-12-7-11-8-16-17(29-6-5-28-16)10-15(11)23-19(12)25/h1-4,7-10,26H,5-6H2
InChIKeyBNYWJELZABDFGZ-UHFFFAOYSA-N
XLogP1.54
TPSA90.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 51.54
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1N=c2cc3c(cc2=CC1=Cc1sc(=O)n(-c2ccc(F)cc2)c1O)OCCO3.
What is the InChIKey of 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?
The InChIKey is BNYWJELZABDFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13FN2O5S/c22-13-1-3-14(4-2-13)24-20(26)18(30-21(24)27)9-12-7-11-8-16-17(29-6-5-28-16)10-15(11)23-19(12)25/h1-4,7-10,26H,5-6H2.
What are the key properties of 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?
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 has a molecular weight of 424.41 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137091573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).