(5Z)-3-(3-morpholin-4-ium-4-ylpropyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one

C15H19N2O2S3+ — CID 2039126

IUPAC(5Z)-3-(3-morpholin-4-ium-4-ylpropyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2cccs2)SC(=S)N1CCC[NH+]1CCOCC1
InChIInChI=1S/C15H18N2O2S3/c18-14-13(11-12-3-1-10-21-12)22-15(20)17(14)5-2-4-16-6-8-19-9-7-16/h1,3,10-11H,2,4-9H2/p+1/b13-11-
InChIKeyJMFGLSCDGKQELD-QBFSEMIESA-O
MW355.53 g/mol
LogP1.25
Rot. Bonds5

About (5Z)-3-(3-morpholin-4-ium-4-ylpropyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one

(5Z)-3-(3-morpholin-4-ium-4-ylpropyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one (PubChem CID 2039126) has the molecular formula C15H19N2O2S3+ and a molecular weight of 355.53 g/mol. Its IUPAC name is (5Z)-3-(3-morpholin-4-ium-4-ylpropyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(3-morpholin-4-ium-4-ylpropyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
PubChem CID2039126
Molecular FormulaC15H19N2O2S3+
Molecular Weight355.53 g/mol
Exact Mass355.06
IUPAC Name(5Z)-3-(3-morpholin-4-ium-4-ylpropyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2cccs2)SC(=S)N1CCC[NH+]1CCOCC1
InChIInChI=1S/C15H18N2O2S3/c18-14-13(11-12-3-1-10-21-12)22-15(20)17(14)5-2-4-16-6-8-19-9-7-16/h1,3,10-11H,2,4-9H2/p+1/b13-11-
InChIKeyJMFGLSCDGKQELD-QBFSEMIESA-O
XLogP1.25
TPSA33.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.53
LogP ≤ 51.25
H-Bond Donors ≤ 51
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-[(3-fluorophenyl)methylidene]-3-(3-morpholin-4-ium-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2047385
N-morpholin-4-yl-6-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanamide
CID 6131526
(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
3-(2-cyclopentylethyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 2928452
6-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanoic acid
CID 2861318
3-benzyl-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 1237848
2-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-morpholin-4-ium-4-ylpropyl)acetamide
CID 5053993
(5Z)-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 1370636
(5E)-3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 6074043
N-butyl-6-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanamide
CID 5006718
N-(4-bromophenyl)-4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide
CID 1370984
(5E)-3-(2-oxo-2-piperidin-1-ylethyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 7344287

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(3-morpholin-4-ium-4-ylpropyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-(3-morpholin-4-ium-4-ylpropyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one (CID 2039126) is (5Z)-3-(3-morpholin-4-ium-4-ylpropyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-(3-morpholin-4-ium-4-ylpropyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-(3-morpholin-4-ium-4-ylpropyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one is O=C1/C(=C/c2cccs2)SC(=S)N1CCC[NH+]1CCOCC1.
What is the InChIKey of (5Z)-3-(3-morpholin-4-ium-4-ylpropyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one?
The InChIKey is JMFGLSCDGKQELD-QBFSEMIESA-O. The full InChI is InChI=1S/C15H18N2O2S3/c18-14-13(11-12-3-1-10-21-12)22-15(20)17(14)5-2-4-16-6-8-19-9-7-16/h1,3,10-11H,2,4-9H2/p+1/b13-11-.
What are the key properties of (5Z)-3-(3-morpholin-4-ium-4-ylpropyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one?
(5Z)-3-(3-morpholin-4-ium-4-ylpropyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one has a molecular weight of 355.53 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(3-morpholin-4-ium-4-ylpropyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 2039126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).