(5E)-3-(4-methylsulfanyl-1-morpholin-4-yl-1-oxobutan-2-yl)-5-(2-phenylethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

C20H24N2O3S3 — CID 25254754

IUPAC(5E)-3-(4-methylsulfanyl-1-morpholin-4-yl-1-oxobutan-2-yl)-5-(2-phenylethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCSCCC(C(=O)N1CCOCC1)N1C(=O)/C(=C\Cc2ccccc2)SC1=S
InChIInChI=1S/C20H24N2O3S3/c1-27-14-9-16(18(23)21-10-12-25-13-11-21)22-19(24)17(28-20(22)26)8-7-15-5-3-2-4-6-15/h2-6,8,16H,7,9-14H2,1H3/b17-8+
InChIKeyKDSTYTUPTWOISP-CAOOACKPSA-N
MW436.62 g/mol
LogP2.95
Rot. Bonds7

About (5E)-3-(4-methylsulfanyl-1-morpholin-4-yl-1-oxobutan-2-yl)-5-(2-phenylethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(4-methylsulfanyl-1-morpholin-4-yl-1-oxobutan-2-yl)-5-(2-phenylethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 25254754) has the molecular formula C20H24N2O3S3 and a molecular weight of 436.62 g/mol. Its IUPAC name is (5E)-3-(4-methylsulfanyl-1-morpholin-4-yl-1-oxobutan-2-yl)-5-(2-phenylethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-(4-methylsulfanyl-1-morpholin-4-yl-1-oxobutan-2-yl)-5-(2-phenylethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID25254754
Molecular FormulaC20H24N2O3S3
Molecular Weight436.62 g/mol
Exact Mass436.09
IUPAC Name(5E)-3-(4-methylsulfanyl-1-morpholin-4-yl-1-oxobutan-2-yl)-5-(2-phenylethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCSCCC(C(=O)N1CCOCC1)N1C(=O)/C(=C\Cc2ccccc2)SC1=S
InChIInChI=1S/C20H24N2O3S3/c1-27-14-9-16(18(23)21-10-12-25-13-11-21)22-19(24)17(28-20(22)26)8-7-15-5-3-2-4-6-15/h2-6,8,16H,7,9-14H2,1H3/b17-8+
InChIKeyKDSTYTUPTWOISP-CAOOACKPSA-N
XLogP2.95
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.62
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(15S,19S)-17-[(2R)-4-methylsulfanyl-1-morpholin-4-yl-1-oxobutan-2-yl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 11881322
(2R)-2-[(5Z)-5-[[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid
CID 135700621
(2S)-4-methylsulfanyl-2-[(5E)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 9153538
(2S)-2-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoate
CID 9337608
(2R)-2-[(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid
CID 40831766
(2R)-4-methylsulfanyl-2-[(5E)-5-[(2-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 9337585
(2R)-2-[(5Z)-5-[[5-(4-methylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid
CID 41417510
(2S)-2-[(5E)-5-[[5-(3,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid
CID 40831780
(2S)-2-[(5E)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoate
CID 9153561
(2S)-2-[(5E)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid
CID 40856361
2-[(5Z)-5-[[3-(1-carboxyethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid
CID 43861324
2-[(2R)-1-[13-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione
CID 99655465

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(4-methylsulfanyl-1-morpholin-4-yl-1-oxobutan-2-yl)-5-(2-phenylethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-(4-methylsulfanyl-1-morpholin-4-yl-1-oxobutan-2-yl)-5-(2-phenylethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 25254754) is (5E)-3-(4-methylsulfanyl-1-morpholin-4-yl-1-oxobutan-2-yl)-5-(2-phenylethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-(4-methylsulfanyl-1-morpholin-4-yl-1-oxobutan-2-yl)-5-(2-phenylethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-(4-methylsulfanyl-1-morpholin-4-yl-1-oxobutan-2-yl)-5-(2-phenylethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is CSCCC(C(=O)N1CCOCC1)N1C(=O)/C(=C\Cc2ccccc2)SC1=S.
What is the InChIKey of (5E)-3-(4-methylsulfanyl-1-morpholin-4-yl-1-oxobutan-2-yl)-5-(2-phenylethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is KDSTYTUPTWOISP-CAOOACKPSA-N. The full InChI is InChI=1S/C20H24N2O3S3/c1-27-14-9-16(18(23)21-10-12-25-13-11-21)22-19(24)17(28-20(22)26)8-7-15-5-3-2-4-6-15/h2-6,8,16H,7,9-14H2,1H3/b17-8+.
What are the key properties of (5E)-3-(4-methylsulfanyl-1-morpholin-4-yl-1-oxobutan-2-yl)-5-(2-phenylethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-(4-methylsulfanyl-1-morpholin-4-yl-1-oxobutan-2-yl)-5-(2-phenylethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 436.62 g/mol, XLogP of 2.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(4-methylsulfanyl-1-morpholin-4-yl-1-oxobutan-2-yl)-5-(2-phenylethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 25254754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).