(8E)-8-[[4-hydroxy-3-(4-methoxyphenyl)-2-oxo-1,3-thiazol-5-yl]methylidene]-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-one

C22H16N2O6S — CID 135654216

IUPAC(8E)-8-[[4-hydroxy-3-(4-methoxyphenyl)-2-oxo-1,3-thiazol-5-yl]methylidene]-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-one
SMILESCOc1ccc(-n2c(O)c(/C=C3\C=c4cc5c(cc4=NC3=O)OCCO5)sc2=O)cc1
InChIInChI=1S/C22H16N2O6S/c1-28-15-4-2-14(3-5-15)24-21(26)19(31-22(24)27)10-13-8-12-9-17-18(30-7-6-29-17)11-16(12)23-20(13)25/h2-5,8-11,26H,6-7H2,1H3/b13-10+
InChIKeyMDMCPERPTQCGFY-JLHYYAGUSA-N
MW436.45 g/mol
LogP1.41
Rot. Bonds3

About (8E)-8-[[4-hydroxy-3-(4-methoxyphenyl)-2-oxo-1,3-thiazol-5-yl]methylidene]-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-one

(8E)-8-[[4-hydroxy-3-(4-methoxyphenyl)-2-oxo-1,3-thiazol-5-yl]methylidene]-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-one (PubChem CID 135654216) has the molecular formula C22H16N2O6S and a molecular weight of 436.45 g/mol. Its IUPAC name is (8E)-8-[[4-hydroxy-3-(4-methoxyphenyl)-2-oxo-1,3-thiazol-5-yl]methylidene]-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-one.

Molecular Properties

Compound Name(8E)-8-[[4-hydroxy-3-(4-methoxyphenyl)-2-oxo-1,3-thiazol-5-yl]methylidene]-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-one
PubChem CID135654216
Molecular FormulaC22H16N2O6S
Molecular Weight436.45 g/mol
Exact Mass436.07
IUPAC Name(8E)-8-[[4-hydroxy-3-(4-methoxyphenyl)-2-oxo-1,3-thiazol-5-yl]methylidene]-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-one
SMILESCOc1ccc(-n2c(O)c(/C=C3\C=c4cc5c(cc4=NC3=O)OCCO5)sc2=O)cc1
InChIInChI=1S/C22H16N2O6S/c1-28-15-4-2-14(3-5-15)24-21(26)19(31-22(24)27)10-13-8-12-9-17-18(30-7-6-29-17)11-16(12)23-20(13)25/h2-5,8-11,26H,6-7H2,1H3/b13-10+
InChIKeyMDMCPERPTQCGFY-JLHYYAGUSA-N
XLogP1.41
TPSA99.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (8E)-8-[[4-hydroxy-3-(4-methoxyphenyl)-2-oxo-1,3-thiazol-5-yl]methylidene]-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-one with MolForge

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Related Compounds

(7E)-7-[[4-hydroxy-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 135653088
N-[4-hydroxy-5-[(7-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetamide
CID 135904172
(7E)-7-[(4-hydroxy-3-methyl-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 135653244
(3Z)-3-[[4-hydroxy-3-(3-methoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-7-methoxyquinolin-2-one
CID 136663131
(7E)-7-[[3-(3-chlorophenyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 135653169
(8E)-8-[[(2E)-4-hydroxy-3-methyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazol-5-yl]methylidene]-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-one
CID 135653944
3-[(4-hydroxy-3-methyl-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-7-methoxyquinolin-2-one
CID 135904093
(3Z)-3-[[4-hydroxy-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-7-methoxyquinolin-2-one
CID 136663133
5-[(Z)-(6,7-dimethoxy-2-oxoquinolin-3-ylidene)methyl]-4-hydroxy-3H-1,3-thiazol-2-one
CID 171369022
4-(4-methoxyanilino)-5-[(E)-(2-oxoquinolin-3-ylidene)methyl]-3H-1,3-thiazol-2-one
CID 137277299
S-[4-hydroxy-5-[(Z)-(6-methoxy-2-oxoquinolin-3-ylidene)methyl]-1H-imidazol-2-yl] ethanethioate
CID 135403529
3-(4-ethylphenyl)-4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1,3-thiazol-2-one
CID 137263318

Frequently Asked Questions

What is the IUPAC name of (8E)-8-[[4-hydroxy-3-(4-methoxyphenyl)-2-oxo-1,3-thiazol-5-yl]methylidene]-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-one?
The IUPAC name of (8E)-8-[[4-hydroxy-3-(4-methoxyphenyl)-2-oxo-1,3-thiazol-5-yl]methylidene]-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-one (CID 135654216) is (8E)-8-[[4-hydroxy-3-(4-methoxyphenyl)-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 (8E)-8-[[4-hydroxy-3-(4-methoxyphenyl)-2-oxo-1,3-thiazol-5-yl]methylidene]-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-one?
The canonical SMILES for (8E)-8-[[4-hydroxy-3-(4-methoxyphenyl)-2-oxo-1,3-thiazol-5-yl]methylidene]-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-one is COc1ccc(-n2c(O)c(/C=C3\C=c4cc5c(cc4=NC3=O)OCCO5)sc2=O)cc1.
What is the InChIKey of (8E)-8-[[4-hydroxy-3-(4-methoxyphenyl)-2-oxo-1,3-thiazol-5-yl]methylidene]-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-one?
The InChIKey is MDMCPERPTQCGFY-JLHYYAGUSA-N. The full InChI is InChI=1S/C22H16N2O6S/c1-28-15-4-2-14(3-5-15)24-21(26)19(31-22(24)27)10-13-8-12-9-17-18(30-7-6-29-17)11-16(12)23-20(13)25/h2-5,8-11,26H,6-7H2,1H3/b13-10+.
What are the key properties of (8E)-8-[[4-hydroxy-3-(4-methoxyphenyl)-2-oxo-1,3-thiazol-5-yl]methylidene]-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-one?
(8E)-8-[[4-hydroxy-3-(4-methoxyphenyl)-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 436.45 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-8-[[4-hydroxy-3-(4-methoxyphenyl)-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 135654216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).