(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

C19H14N4O4S2 — CID 135653944

IUPAC(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
SMILESCn1c(O)c(/C=C2\C=c3cc4c(cc3=NC2=O)OCCO4)s/c1=N/c1nccs1
InChIInChI=1S/C19H14N4O4S2/c1-23-17(25)15(29-19(23)22-18-20-2-5-28-18)8-11-6-10-7-13-14(27-4-3-26-13)9-12(10)21-16(11)24/h2,5-9,25H,3-4H2,1H3/b11-8+,22-19+
InChIKeyPLIOTLCRCAJRRK-GZEUCYSHSA-N
MW426.48 g/mol
LogP1.28
Rot. Bonds2

About (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

(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 (PubChem CID 135653944) has the molecular formula C19H14N4O4S2 and a molecular weight of 426.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135653944
Molecular FormulaC19H14N4O4S2
Molecular Weight426.48 g/mol
Exact Mass426.05
IUPAC Name(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
SMILESCn1c(O)c(/C=C2\C=c3cc4c(cc3=NC2=O)OCCO4)s/c1=N/c1nccs1
InChIInChI=1S/C19H14N4O4S2/c1-23-17(25)15(29-19(23)22-18-20-2-5-28-18)8-11-6-10-7-13-14(27-4-3-26-13)9-12(10)21-16(11)24/h2,5-9,25H,3-4H2,1H3/b11-8+,22-19+
InChIKeyPLIOTLCRCAJRRK-GZEUCYSHSA-N
XLogP1.28
TPSA98.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cn1c(O)c(/C=C2\C=c3cc4c(cc3=NC2=O)OCCO4)s/c1=N/c1nccs1.
What is the InChIKey of (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?
The InChIKey is PLIOTLCRCAJRRK-GZEUCYSHSA-N. The full InChI is InChI=1S/C19H14N4O4S2/c1-23-17(25)15(29-19(23)22-18-20-2-5-28-18)8-11-6-10-7-13-14(27-4-3-26-13)9-12(10)21-16(11)24/h2,5-9,25H,3-4H2,1H3/b11-8+,22-19+.
What are the key properties of (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?
(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 has a molecular weight of 426.48 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135653944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).