3-Prop-2-ynyl-1,3-thiazolidine-2,4-dione - CAS 39137-29-6

Catalog:	BB058377
Product Name:	3-Prop-2-ynyl-1,3-thiazolidine-2,4-dione
CAS:	39137-29-6
Synonyms:	3-(2-Propyn-1-yl)-2,4-thiazolidinedione; 3-Prop-2-ynyl-thiazolidine-2,4-dione; N-(1-Propyn-3-yl)thiazolidine-2,4-dione; N-Propargyl-2,4-thiazolidione

Technical Data

IUPAC Name:	3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
Description:	3-Prop-2-ynyl-1,3-thiazolidine-2,4-dione is a useful research chemical used in the preparation of novel peptide-hybrid dual inhibitors of dengue and West Nile virus NS2B-NS3 proteases.
Molecular Weight:	155.17
Molecular Formula:	C6H5NO2S
Canonical SMILES:	C#CCN1C(=O)CSC1=O
InChI:	InChI=1S/C6H5NO2S/c1-2-3-7-5(8)4-10-6(7)9/h1H,3-4H2
InChI Key:	AGUSZZRAQMEXDZ-UHFFFAOYSA-N
Solubility:	Chloroform (Slightly), Ethyl Acetate (Slightly)
Appearance:	Colourless Oil
Storage:	-20°C
References:	Bastos Lima, A., et al. Bioorg. Med. Chem. 23, 17, 5748-55, (2015).

Complexity:	227
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	155.00409958
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	155.00409958
Rotatable Bond Count:	1
Topological Polar Surface Area:	62.7Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.4