4-[(Z)-{4-Oxo-2-Thioxo-3-[3-(Trifluoromethyl)Phenyl]-1,3-Thiazolidin-5-Ylidene}Methyl]Benzoic Acid

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Properties Simple | Detailed

Formula C18H10F3NO3S2
IUPAC Name 4-[(z)-[4-oxo-2-thioxo-3-[3-(trifluoromethyl)phenyl]thiazolidin-5-ylidene]methyl]benzoic acid
Molecular Mass 409.402 g·mol−1
Heat of Formation -798.0 ± 16.7 kJ·mol−1
Dipole Moment 4.75 ± 1.08 D
Volume 420.3 Å 3
Surface Area 367.7 Å 2
HOMO Energy -9.17 ± 0.55 eV
LUMO Energy -1.92 ± eV
Point Group Symmetry C1
Synonyms
  • 3-[(3-trifluoromethyl)phenyl]-5-[(4-carboxyphenyl)methylene]-2-thioxo-4-thiazolidinone
  • 4-({4-oxo-2-thioxo-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene}methyl)benzoic acid
  • 4-[(z)-[4-keto-2-thioxo-3-[3-(trifluoromethyl)phenyl]thiazolidin-5-ylidene]methyl]benzoic acid
  • 4-[(z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
  • 4-[(z)-[4-oxo-2-thioxo-3-[3-(trifluoromethyl)phenyl]-5-thiazolidinylidene]methyl]benzoic acid
  • 4-[(z)-[4-oxo-2-thioxo-3-[3-(trifluoromethyl)phenyl]thiazolidin-5-ylidene]methyl]benzoic acid
  • 4-[[4-keto-2-thioxo-3-[3-(trifluoromethyl)phenyl]thiazolidin-5-ylidene]methyl]benzoic acid
  • 4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
  • 4-[[4-oxo-2-thioxo-3-[3-(trifluoromethyl)phenyl]-5-thiazolidinylidene]methyl]benzoic acid
  • 4-[[4-oxo-2-thioxo-3-[3-(trifluoromethyl)phenyl]thiazolidin-5-ylidene]methyl]benzoic acid
  • bas 00786641
  • bim-0044592.p001
  • cbmicro_044684
  • cftr inhibitor-172
  • cftrinh-172
  • ec-000.1908
CAS Number(s)
  • 307510-92-5
InChIKey JIMHYXZZCWVCMI-ZSOIEALJSA-N
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