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

C20H25N2O2S2+ — CID 2039441

IUPAC(5Z)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-3-(3-morpholin-4-ium-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(=C/c1ccccc1)/C=C1\SC(=S)N(CCC[NH+]2CCOCC2)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/p+1/b16-14-,18-15-
InChIKeyZGJZHZGPPWESHV-NMHNQTHPSA-O
MW389.57 g/mol
LogP2.14
Rot. Bonds6

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

(5Z)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-3-(3-morpholin-4-ium-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2039441) has the molecular formula C20H25N2O2S2+ and a molecular weight of 389.57 g/mol. Its IUPAC name is (5Z)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-3-(3-morpholin-4-ium-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-3-(3-morpholin-4-ium-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2039441
Molecular FormulaC20H25N2O2S2+
Molecular Weight389.57 g/mol
Exact Mass389.14
IUPAC Name(5Z)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-3-(3-morpholin-4-ium-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(=C/c1ccccc1)/C=C1\SC(=S)N(CCC[NH+]2CCOCC2)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/p+1/b16-14-,18-15-
InChIKeyZGJZHZGPPWESHV-NMHNQTHPSA-O
XLogP2.14
TPSA33.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.57
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(5E)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6249735
(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
2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 139186948
(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
(5Z)-5-[(3-fluorophenyl)methylidene]-3-(3-morpholin-4-ium-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2047385
2-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
CID 6384861
(5Z)-3-(3-morpholin-4-ium-4-ylpropyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 2039126
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 (5Z)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-3-(3-morpholin-4-ium-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (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) is (5Z)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-3-(3-morpholin-4-ium-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-3-(3-morpholin-4-ium-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-3-(3-morpholin-4-ium-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CC(=C/c1ccccc1)/C=C1\SC(=S)N(CCC[NH+]2CCOCC2)C1=O.
What is the InChIKey of (5Z)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-3-(3-morpholin-4-ium-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is ZGJZHZGPPWESHV-NMHNQTHPSA-O. 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/p+1/b16-14-,18-15-.
What are the key properties of (5Z)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-3-(3-morpholin-4-ium-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-3-(3-morpholin-4-ium-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 389.57 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-3-(3-morpholin-4-ium-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2039441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).