N-Acetyl-4-thiazolidinecarboxylic acid

C₆H₉NO₃SCAS 5025-82-1175.20 g/mol

Open in Covalent MOL file

Amide Carboxylic acid Sulfide

Properties

Molecular formula: C₆H₉NO₃S
Molar mass: 175.20 g/mol
Exact mass: 175.0303 Da
Melting point: 146–148 °C
logP: -0.01Crippen estimate
Polar surface area: 57.6 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 1

Hazards

Danger

H302 Harmful if swallowed48.2% of notifiers
H315 Causes skin irritation39.8% of notifiers
H318 Causes serious eye damage10.8% of notifiers
H319 Causes serious eye irritation88% of notifiers
H335 May cause respiratory irritation38.6% of notifiers
H336 May cause drowsiness or dizziness33.7% of notifiers

Aggregated from 83 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

5025-82-1

SMILES

CC(=O)N1CSCC1C(=O)O

InChIKey

WXTBYSIPOKXCPM-UHFFFAOYSA-N

InChI

InChI=1S/C6H9NO3S/c1-4(8)7-3-11-2-5(7)6(9)10/h5H,2-3H2,1H3,(H,9,10)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

9 names

4-Thiazolidinecarboxylic acid, 3-acetyl-
3-Acetyl-4-thiazolidinecarboxylic acid
Aminofol
ATCA
NSC 146111
N-Acetyl-1,3-thiazolidine-4-carboxylic acid
Fantac
Fantac plus
3-Acetyl-1,3-thiazolidine-4-carboxylic acid

Work with N-Acetyl-4-thiazolidinecarboxylic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

(4R)-3-Acetyl-4-thiazolidinecarboxylic acid54323-50-1Defined stereoisomer

Similar compounds

Ac-dl-pro-oh1074-79-954 % similar N-Acetyl-D-proline59785-68-154 % similar N-Acetyl-L-proline68-95-154 % similar Pidotimod121808-62-652 % similar Oxaceprol33996-33-751 % similar (-)-(R)-Fmoc-4-thiazolidinecarboxylic acid423719-54-443 % similar 1-Acetylpiperidine-4-carboxylic acid25503-90-641 % similar (S)-1-(3-(Acetylthio)-2-methyl-1-oxopropyl)-L-proline64838-55-735 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Pyridine methanesulfonate39879-60-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook