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

C20H12N2O5S2 — CID 135652816

IUPAC(7E)-7-[[4-hydroxy-3-(4-hydroxyphenyl)-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(-c2ccc(O)cc2)c1O)OCO3
InChIInChI=1S/C20H12N2O5S2/c23-13-3-1-12(2-4-13)22-19(25)17(29-20(22)28)7-11-5-10-6-15-16(27-9-26-15)8-14(10)21-18(11)24/h1-8,23,25H,9H2/b11-7+
InChIKeyHLBYCLXYTVEYHS-YRNVUSSQSA-N
MW424.46 g/mol
LogP2.43
Rot. Bonds2

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

(7E)-7-[[4-hydroxy-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one (PubChem CID 135652816) has the molecular formula C20H12N2O5S2 and a molecular weight of 424.46 g/mol. Its IUPAC name is (7E)-7-[[4-hydroxy-3-(4-hydroxyphenyl)-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-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one
PubChem CID135652816
Molecular FormulaC20H12N2O5S2
Molecular Weight424.46 g/mol
Exact Mass424.02
IUPAC Name(7E)-7-[[4-hydroxy-3-(4-hydroxyphenyl)-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(-c2ccc(O)cc2)c1O)OCO3
InChIInChI=1S/C20H12N2O5S2/c23-13-3-1-12(2-4-13)22-19(25)17(29-20(22)28)7-11-5-10-6-15-16(27-9-26-15)8-14(10)21-18(11)24/h1-8,23,25H,9H2/b11-7+
InChIKeyHLBYCLXYTVEYHS-YRNVUSSQSA-N
XLogP2.43
TPSA93.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (7E)-7-[[4-hydroxy-3-(4-hydroxyphenyl)-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-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one (CID 135652816) is (7E)-7-[[4-hydroxy-3-(4-hydroxyphenyl)-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-(4-hydroxyphenyl)-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-(4-hydroxyphenyl)-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(-c2ccc(O)cc2)c1O)OCO3.
What is the InChIKey of (7E)-7-[[4-hydroxy-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one?
The InChIKey is HLBYCLXYTVEYHS-YRNVUSSQSA-N. The full InChI is InChI=1S/C20H12N2O5S2/c23-13-3-1-12(2-4-13)22-19(25)17(29-20(22)28)7-11-5-10-6-15-16(27-9-26-15)8-14(10)21-18(11)24/h1-8,23,25H,9H2/b11-7+.
What are the key properties of (7E)-7-[[4-hydroxy-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one?
(7E)-7-[[4-hydroxy-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one has a molecular weight of 424.46 g/mol, XLogP of 2.43, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-7-[[4-hydroxy-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one is sourced from PubChem (CID 135652816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).