Products
  • Products
  • Buy offers
  • Encyclopedia
  • Msds lib
  • Synthesis
  • Reach Info
  • Suppliers
Home> Hot Product Listed T   > Thiazolidine,2,2-bis(trifluoromethyl)-
1415560-64-3 structure

Thiazolidine,2,2-bis(trifluoromethyl)-

Iupac Name:6-[3-(dimethylcarbamoyl)phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide;2,2,2-trifluoroacetic acid
CAS No.:1415560-64-3
Molecular Weight:632.611
Molecular Formula:C4H6S (isomer)
Names and Identifiers
Synonyms

2,2-Bis(trifluoromethyl)thiazolidine

Inchi
InChI=1S/C27H26N4O5S.C2HF3O2/c1-16-11-21(37(34,35)20-10-5-7-17(12-20)27(33)31(2)3)14-22-24(16)29-15-23(26(28)32)25(22)30-18-8-6-9-19(13-18)36-4;3-2(4,5)1(6)7/h5-15H,1-4H3,(H2,28,32)(H,29,30);(H,6,7)
InChkey
PTTKEASHQDSBJR-UHFFFAOYSA-N
Canonical Smiles
CC1=C2C(=CC(=C1)S(=O)(=O)C3=CC=CC(=C3)C(=O)N(C)C)C(=C(C=N2)C(=O)N)NC4=CC(=CC=C4)OC.C(=O)(C(F)(F)F)O
Properties
Density
0.894
Boiling Point
366.3°Cat760mmHg
Flash Point
201.6°C
Safety and Handling
Safety
Poison by ingestion and intraperitoneal routes. When heated to decomposition it emits very toxic fumes of F−, NOx, and SOx.
Computational chemical data
  • Molecular Weight:632.611g/mol
  • Molecular Formula:C4H6S
  • Compound Is Canonicalized:True
  • Exact Mass:632.155
  • Monoisotopic Mass:632.155
  • Complexity:1010
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:12
  • Topological Polar Surface Area:177A^2
  • Heavy Atom Count:44
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
  • CACTVS Substructure Key Fingerprint: AAADceB7uYBAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACx9AAAHwQQCAAADAzB3hY+z/PIFgqo AzX3XHDCiCA1KjAI2DkubNgMJvrk9duENahm0hno6ceY2cOeAAQCggACAAAACAUEAAQAAAAAAAAA AA==
 
<