(5E)-3-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione

C18H17N5O3S2 — CID 55518461

IUPAC(5E)-3-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)S/C(=C/c2cccs2)C1=O)N1CCN(c2cnccn2)CC1
InChIInChI=1S/C18H17N5O3S2/c24-16(22-7-5-21(6-8-22)15-11-19-3-4-20-15)12-23-17(25)14(28-18(23)26)10-13-2-1-9-27-13/h1-4,9-11H,5-8,12H2/b14-10+
InChIKeyFYGUTRHSSAUUSE-GXDHUFHOSA-N
MW415.50 g/mol
LogP1.92
Rot. Bonds4

About (5E)-3-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione

(5E)-3-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione (PubChem CID 55518461) has the molecular formula C18H17N5O3S2 and a molecular weight of 415.50 g/mol. Its IUPAC name is (5E)-3-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
PubChem CID55518461
Molecular FormulaC18H17N5O3S2
Molecular Weight415.50 g/mol
Exact Mass415.08
IUPAC Name(5E)-3-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)S/C(=C/c2cccs2)C1=O)N1CCN(c2cnccn2)CC1
InChIInChI=1S/C18H17N5O3S2/c24-16(22-7-5-21(6-8-22)15-11-19-3-4-20-15)12-23-17(25)14(28-18(23)26)10-13-2-1-9-27-13/h1-4,9-11H,5-8,12H2/b14-10+
InChIKeyFYGUTRHSSAUUSE-GXDHUFHOSA-N
XLogP1.92
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5Z)-3-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 42263045
(5E)-3-[2-oxo-2-[(2S)-2-pyridin-3-ylpiperidin-1-yl]ethyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 92946591
(5E)-3-[2-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 6226853
(5E)-3-(2-oxo-2-piperidin-1-ylethyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 7344287
3-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]-1,3-thiazolidin-2-one
CID 18146014
ethyl 4-[2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]piperazine-1-carboxylate
CID 6204121
3-[3-oxo-3-[(2S)-2-pyridin-3-ylpiperidin-1-yl]propyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 171135285
(2E)-2-[(2-chlorophenyl)methylidene]-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,4-benzothiazin-3-one
CID 46251030
N-cyclopropyl-2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide
CID 42261514
5-[(4-morpholin-4-ylphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 2930007
2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-quinolin-5-ylacetamide
CID 24619298
2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-propylacetamide
CID 51143857

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione (CID 55518461) is (5E)-3-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)S/C(=C/c2cccs2)C1=O)N1CCN(c2cnccn2)CC1.
What is the InChIKey of (5E)-3-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione?
The InChIKey is FYGUTRHSSAUUSE-GXDHUFHOSA-N. The full InChI is InChI=1S/C18H17N5O3S2/c24-16(22-7-5-21(6-8-22)15-11-19-3-4-20-15)12-23-17(25)14(28-18(23)26)10-13-2-1-9-27-13/h1-4,9-11H,5-8,12H2/b14-10+.
What are the key properties of (5E)-3-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione?
(5E)-3-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione has a molecular weight of 415.50 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 55518461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).