(5E)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione

C14H14N2O3S2 — CID 1210771

IUPAC(5E)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)S/C(=C/c2cccs2)C1=O)N1CCCC1
InChIInChI=1S/C14H14N2O3S2/c17-12(15-5-1-2-6-15)9-16-13(18)11(21-14(16)19)8-10-4-3-7-20-10/h3-4,7-8H,1-2,5-6,9H2/b11-8+
InChIKeyHGQQTGJLUTUESL-DHZHZOJOSA-N
MW322.41 g/mol
LogP2.41
Rot. Bonds3

About (5E)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione

(5E)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione (PubChem CID 1210771) has the molecular formula C14H14N2O3S2 and a molecular weight of 322.41 g/mol. Its IUPAC name is (5E)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
PubChem CID1210771
Molecular FormulaC14H14N2O3S2
Molecular Weight322.41 g/mol
Exact Mass322.04
IUPAC Name(5E)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)S/C(=C/c2cccs2)C1=O)N1CCCC1
InChIInChI=1S/C14H14N2O3S2/c17-12(15-5-1-2-6-15)9-16-13(18)11(21-14(16)19)8-10-4-3-7-20-10/h3-4,7-8H,1-2,5-6,9H2/b11-8+
InChIKeyHGQQTGJLUTUESL-DHZHZOJOSA-N
XLogP2.41
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

3-[2-(4-Morpholinyl)-2-oxoethyl]-5-(2-thienylmethylene)-1,3-thiazolidine-2,4-dione
CID 1232218
5-[(3-Methyl-2-thienyl)methylene]-3-[2-oxo-2-(1-pyrrolidinyl)ethyl]-1,3-thiazolidine-2,4-dione
CID 1210787
(E)-1-pyrrolidin-1-yl-3-thiophen-2-ylprop-2-en-1-one
CID 2311880
N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 2385929
1-{[(Thien-2-ylmethyl)thio]acetyl}pyrrolidine
CID 3240804
N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-methyl-2-[(5Z)-4-oxo-5-(thiophen-2-ylmethylidene)-2-thioxo-1,3-thiazolidin-3-yl]propanamide
CID 6533001
N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-ethyl-2-[(5Z)-4-oxo-5-(thiophen-2-ylmethylidene)-2-thioxo-1,3-thiazolidin-3-yl]propanamide
CID 6533026
2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N,N-diethylacetamide
CID 43004769
(5Z)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 1210772
(5E)-3-(2-aminoethyl)-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 2333482
1-[2-(Thiophen-2-yl)ethyl]-1h-pyrrole-2,5-dione
CID 2732264
(5E)-3-[4-Oxo-4-(1-pyrrolidinyl)butyl]-5-(2-thienylmethylene)-2-thioxo-1,3-thiazolidin-4-one
CID 1370701

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione (CID 1210771) is (5E)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)S/C(=C/c2cccs2)C1=O)N1CCCC1.
What is the InChIKey of (5E)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione?
The InChIKey is HGQQTGJLUTUESL-DHZHZOJOSA-N. The full InChI is InChI=1S/C14H14N2O3S2/c17-12(15-5-1-2-6-15)9-16-13(18)11(21-14(16)19)8-10-4-3-7-20-10/h3-4,7-8H,1-2,5-6,9H2/b11-8+.
What are the key properties of (5E)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione?
(5E)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione has a molecular weight of 322.41 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1210771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).