(5E)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C20H24N2O2S2 — CID 6249735

IUPAC(5E)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(=C/c1ccccc1)/C=C1/SC(=S)N(CCCN2CCOCC2)C1=O
InChIInChI=1S/C20H24N2O2S2/c1-16(14-17-6-3-2-4-7-17)15-18-19(23)22(20(25)26-18)9-5-8-21-10-12-24-13-11-21/h2-4,6-7,14-15H,5,8-13H2,1H3/b16-14-,18-15+
InChIKeyZGJZHZGPPWESHV-BNMRLTQRSA-N
MW388.56 g/mol
LogP3.56
Rot. Bonds6

About (5E)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6249735) has the molecular formula C20H24N2O2S2 and a molecular weight of 388.56 g/mol. Its IUPAC name is (5E)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID6249735
Molecular FormulaC20H24N2O2S2
Molecular Weight388.56 g/mol
Exact Mass388.13
IUPAC Name(5E)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(=C/c1ccccc1)/C=C1/SC(=S)N(CCCN2CCOCC2)C1=O
InChIInChI=1S/C20H24N2O2S2/c1-16(14-17-6-3-2-4-7-17)15-18-19(23)22(20(25)26-18)9-5-8-21-10-12-24-13-11-21/h2-4,6-7,14-15H,5,8-13H2,1H3/b16-14-,18-15+
InChIKeyZGJZHZGPPWESHV-BNMRLTQRSA-N
XLogP3.56
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(5Z)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-3-(3-morpholin-4-ium-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2039441
(5Z)-3-(3-hydroxypropyl)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27409314
6-[(5Z)-5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 6997594
(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-3-(4-oxo-4-pyrrolidin-1-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6531639
2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 139186948
2-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
CID 6384861
5-[(1-methylindol-3-yl)methylidene]-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3878410
(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6531739
N-benzyl-6-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 16631246
(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-3-(4-oxo-4-phenothiazin-10-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6531700
3-[4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]propanoic acid
CID 16630489
(5Z)-3-[(3-hydroxyoxiran-2-yl)methyl]-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 163689616

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6249735) is (5E)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CC(=C/c1ccccc1)/C=C1/SC(=S)N(CCCN2CCOCC2)C1=O.
What is the InChIKey of (5E)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is ZGJZHZGPPWESHV-BNMRLTQRSA-N. The full InChI is InChI=1S/C20H24N2O2S2/c1-16(14-17-6-3-2-4-7-17)15-18-19(23)22(20(25)26-18)9-5-8-21-10-12-24-13-11-21/h2-4,6-7,14-15H,5,8-13H2,1H3/b16-14-,18-15+.
What are the key properties of (5E)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 388.56 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6249735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).