2,3-Dihydro-2-thioxo-4-thiazolepropanoic Acid - CAS 106120-06-3

Catalog:	BB067464
Product Name:	2,3-Dihydro-2-thioxo-4-thiazolepropanoic Acid
CAS:	106120-06-3
Synonyms:	4-(2-Carboxyethyl)-3H-thiazoline-2-thione

Technical Data

IUPAC Name:	3-(2-sulfanylidene-3H-1,3-thiazol-4-yl)propanoic acid
Description:	2,3-Dihydro-2-thioxo-4-thiazolepropanoic Acid is an intermediate in synthesizing [6R-[6α,7β(Z)]]-7-[[(2-Amino-4-thiazolyl)(methoxyimino)acetyl]amino]-3-[[[4-(2-carboxyethyl)-2-thiazolyl]thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid (A630540), an isomer of the antibiotic Cefodizime (C242865) which is a third generation cephalosporin with a broad spectrum of antibacterial activity.
Molecular Weight:	189.26
Molecular Formula:	C6H7NO2S2
Canonical SMILES:	C1=C(NC(=S)S1)CCC(=O)O
InChI:	InChI=1S/C6H7NO2S2/c8-5(9)2-1-4-3-11-6(10)7-4/h3H,1-2H2,(H,7,10)(H,8,9)
InChI Key:	QUVPIIFKTPASJF-UHFFFAOYSA-N
References:	Barradel, L.B. et al. Drugs, 44, 800 (1992); Kasai, K. et al. Jap. J. Antibiot., 37, 1306 (1984).

Complexity:	225
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	188.99182081
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	188.99182081
Rotatable Bond Count:	3
Topological Polar Surface Area:	107Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.6