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

C20H12N2O4S2 — CID 135652719

IUPAC(7E)-7-[(4-hydroxy-3-phenyl-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(-c2ccccc2)c1O)OCO3
InChIInChI=1S/C20H12N2O4S2/c23-18-12(6-11-7-15-16(26-10-25-15)9-14(11)21-18)8-17-19(24)22(20(27)28-17)13-4-2-1-3-5-13/h1-9,24H,10H2/b12-8+
InChIKeyFAISKOCBUYJABZ-XYOKQWHBSA-N
MW408.46 g/mol
LogP2.73
Rot. Bonds2

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

(7E)-7-[(4-hydroxy-3-phenyl-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one (PubChem CID 135652719) has the molecular formula C20H12N2O4S2 and a molecular weight of 408.46 g/mol. Its IUPAC name is (7E)-7-[(4-hydroxy-3-phenyl-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one.

Molecular Properties

Compound Name(7E)-7-[(4-hydroxy-3-phenyl-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one
PubChem CID135652719
Molecular FormulaC20H12N2O4S2
Molecular Weight408.46 g/mol
Exact Mass408.02
IUPAC Name(7E)-7-[(4-hydroxy-3-phenyl-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(-c2ccccc2)c1O)OCO3
InChIInChI=1S/C20H12N2O4S2/c23-18-12(6-11-7-15-16(26-10-25-15)9-14(11)21-18)8-17-19(24)22(20(27)28-17)13-4-2-1-3-5-13/h1-9,24H,10H2/b12-8+
InChIKeyFAISKOCBUYJABZ-XYOKQWHBSA-N
XLogP2.73
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.73
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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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
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

Frequently Asked Questions

What is the IUPAC name of (7E)-7-[(4-hydroxy-3-phenyl-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one?
The IUPAC name of (7E)-7-[(4-hydroxy-3-phenyl-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one (CID 135652719) is (7E)-7-[(4-hydroxy-3-phenyl-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-[(4-hydroxy-3-phenyl-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one?
The canonical SMILES for (7E)-7-[(4-hydroxy-3-phenyl-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(-c2ccccc2)c1O)OCO3.
What is the InChIKey of (7E)-7-[(4-hydroxy-3-phenyl-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one?
The InChIKey is FAISKOCBUYJABZ-XYOKQWHBSA-N. The full InChI is InChI=1S/C20H12N2O4S2/c23-18-12(6-11-7-15-16(26-10-25-15)9-14(11)21-18)8-17-19(24)22(20(27)28-17)13-4-2-1-3-5-13/h1-9,24H,10H2/b12-8+.
What are the key properties of (7E)-7-[(4-hydroxy-3-phenyl-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one?
(7E)-7-[(4-hydroxy-3-phenyl-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one has a molecular weight of 408.46 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-7-[(4-hydroxy-3-phenyl-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one is sourced from PubChem (CID 135652719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).