2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N,N-diethylacetamide

C14H16N2O3S2 — CID 43004769

IUPAC2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CN1C(=O)S/C(=C\c2cccs2)C1=O
InChIInChI=1S/C14H16N2O3S2/c1-3-15(4-2)12(17)9-16-13(18)11(21-14(16)19)8-10-6-5-7-20-10/h5-8H,3-4,9H2,1-2H3/b11-8-
InChIKeyOTSHXAXTMNIUPH-FLIBITNWSA-N
MW324.43 g/mol
LogP2.65
Rot. Bonds5

About 2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N,N-diethylacetamide

2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N,N-diethylacetamide (PubChem CID 43004769) has the molecular formula C14H16N2O3S2 and a molecular weight of 324.43 g/mol. Its IUPAC name is 2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N,N-diethylacetamide
PubChem CID43004769
Molecular FormulaC14H16N2O3S2
Molecular Weight324.43 g/mol
Exact Mass324.06
IUPAC Name2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CN1C(=O)S/C(=C\c2cccs2)C1=O
InChIInChI=1S/C14H16N2O3S2/c1-3-15(4-2)12(17)9-16-13(18)11(21-14(16)19)8-10-6-5-7-20-10/h5-8H,3-4,9H2,1-2H3/b11-8-
InChIKeyOTSHXAXTMNIUPH-FLIBITNWSA-N
XLogP2.65
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 52.65
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

(4-Oxo-5-thiophen-2-ylmethylene-2-thioxo-thiazolidin-3-yl)-acetic acid
CID 1201190
5-[(5-Methyl-2-thienyl)methylene]-3-[2-(4-morpholinyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 1232165
3-Ethyl-1-methyl-5-(2-thienylmethylene)-2-thioxo-4-imidazolidinone
CID 2181114
5-[(3-Methyl-2-thienyl)methylene]-3-[2-(4-morpholinyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 1232167
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
(E)-3-(2-thienyl)-N-[2-[[(E)-3-(2-thienyl)prop-2-enoyl]amino]ethyl]prop-2-enamide
CID 2180429
2-[2,4-Dioxo-5-(2-thienylmethylene)-1,3-thiazolidin-3-yl]acetic acid
CID 1541796
(5E)-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 1210771
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

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N,N-diethylacetamide?
The IUPAC name of 2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N,N-diethylacetamide (CID 43004769) is 2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N,N-diethylacetamide?
The canonical SMILES for 2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N,N-diethylacetamide is CCN(CC)C(=O)CN1C(=O)S/C(=C\c2cccs2)C1=O.
What is the InChIKey of 2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N,N-diethylacetamide?
The InChIKey is OTSHXAXTMNIUPH-FLIBITNWSA-N. The full InChI is InChI=1S/C14H16N2O3S2/c1-3-15(4-2)12(17)9-16-13(18)11(21-14(16)19)8-10-6-5-7-20-10/h5-8H,3-4,9H2,1-2H3/b11-8-.
What are the key properties of 2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N,N-diethylacetamide?
2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N,N-diethylacetamide has a molecular weight of 324.43 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N,N-diethylacetamide is sourced from PubChem (CID 43004769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).