(5Z)-3-(1-hydroperoxyethenyl)-5-[(E)-3-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C24H22N2O3S2 — CID 59721932

IUPAC(5Z)-3-(1-hydroperoxyethenyl)-5-[(E)-3-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=C(OO)N1C(=O)/C(=C/C=C/c2ccc3c(c2)CCCN3c2ccc(C)cc2)SC1=S
InChIInChI=1S/C24H22N2O3S2/c1-16-8-11-20(12-9-16)25-14-4-6-19-15-18(10-13-21(19)25)5-3-7-22-23(27)26(17(2)29-28)24(30)31-22/h3,5,7-13,15,28H,2,4,6,14H2,1H3/b5-3+,22-7-
InChIKeyUEMYOQGEYIXWCW-NUYLAVMUSA-N
MW450.59 g/mol
LogP5.80
Rot. Bonds5

About (5Z)-3-(1-hydroperoxyethenyl)-5-[(E)-3-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(1-hydroperoxyethenyl)-5-[(E)-3-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 59721932) has the molecular formula C24H22N2O3S2 and a molecular weight of 450.59 g/mol. Its IUPAC name is (5Z)-3-(1-hydroperoxyethenyl)-5-[(E)-3-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(1-hydroperoxyethenyl)-5-[(E)-3-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID59721932
Molecular FormulaC24H22N2O3S2
Molecular Weight450.59 g/mol
Exact Mass450.11
IUPAC Name(5Z)-3-(1-hydroperoxyethenyl)-5-[(E)-3-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=C(OO)N1C(=O)/C(=C/C=C/c2ccc3c(c2)CCCN3c2ccc(C)cc2)SC1=S
InChIInChI=1S/C24H22N2O3S2/c1-16-8-11-20(12-9-16)25-14-4-6-19-15-18(10-13-21(19)25)5-3-7-22-23(27)26(17(2)29-28)24(30)31-22/h3,5,7-13,15,28H,2,4,6,14H2,1H3/b5-3+,22-7-
InChIKeyUEMYOQGEYIXWCW-NUYLAVMUSA-N
XLogP5.80
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.59
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(1-hydroperoxyethenyl)-5-[(E)-3-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-(1-hydroperoxyethenyl)-5-[(E)-3-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 59721932) is (5Z)-3-(1-hydroperoxyethenyl)-5-[(E)-3-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-(1-hydroperoxyethenyl)-5-[(E)-3-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-(1-hydroperoxyethenyl)-5-[(E)-3-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is C=C(OO)N1C(=O)/C(=C/C=C/c2ccc3c(c2)CCCN3c2ccc(C)cc2)SC1=S.
What is the InChIKey of (5Z)-3-(1-hydroperoxyethenyl)-5-[(E)-3-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is UEMYOQGEYIXWCW-NUYLAVMUSA-N. The full InChI is InChI=1S/C24H22N2O3S2/c1-16-8-11-20(12-9-16)25-14-4-6-19-15-18(10-13-21(19)25)5-3-7-22-23(27)26(17(2)29-28)24(30)31-22/h3,5,7-13,15,28H,2,4,6,14H2,1H3/b5-3+,22-7-.
What are the key properties of (5Z)-3-(1-hydroperoxyethenyl)-5-[(E)-3-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-(1-hydroperoxyethenyl)-5-[(E)-3-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 450.59 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(1-hydroperoxyethenyl)-5-[(E)-3-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 59721932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).