4-[(Z)-[4-oxo-2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid

C19H12F3NO3S2 — CID 44561595

IUPAC4-[(Z)-[4-oxo-2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C2\SC(=S)N(Cc3cccc(C(F)(F)F)c3)C2=O)cc1
InChIInChI=1S/C19H12F3NO3S2/c20-19(21,22)14-3-1-2-12(8-14)10-23-16(24)15(28-18(23)27)9-11-4-6-13(7-5-11)17(25)26/h1-9H,10H2,(H,25,26)/b15-9-
InChIKeyDJTINRHPPGAPLD-DHDCSXOGSA-N
MW423.44 g/mol
LogP4.80
Rot. Bonds4

About 4-[(Z)-[4-oxo-2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid

4-[(Z)-[4-oxo-2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (PubChem CID 44561595) has the molecular formula C19H12F3NO3S2 and a molecular weight of 423.44 g/mol. Its IUPAC name is 4-[(Z)-[4-oxo-2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-[4-oxo-2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
PubChem CID44561595
Molecular FormulaC19H12F3NO3S2
Molecular Weight423.44 g/mol
Exact Mass423.02
IUPAC Name4-[(Z)-[4-oxo-2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C2\SC(=S)N(Cc3cccc(C(F)(F)F)c3)C2=O)cc1
InChIInChI=1S/C19H12F3NO3S2/c20-19(21,22)14-3-1-2-12(8-14)10-23-16(24)15(28-18(23)27)9-11-4-6-13(7-5-11)17(25)26/h1-9H,10H2,(H,25,26)/b15-9-
InChIKeyDJTINRHPPGAPLD-DHDCSXOGSA-N
XLogP4.80
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

CFTR(inh)-172
CID 504670
5-((4-Carboxyphenyl)methylene)-2-thioxo-3-((3-trifluoromethyl)phenyl-4-thiazolidinone
CID 1554208
3-[(2,4-Dioxo-1,3-thiazolidin-3-yl)methyl]benzoic acid
CID 2793381
4-[(4-Oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)methyl]benzoic acid
CID 3235649
4-[(4-Trifluoromethyl-benzoylamino)-methyl]-benzoic acid
CID 729657
4-[(2,4-Dioxo-1,3-thiazolidin-3-yl)methyl]benzoic acid
CID 2049608
(R)-4-[3-(1-Carboxy-2-phenyl-ethyl)-4-oxo-2-thioxo-thiazolidin-5(Z)-ylidenemethyl]-benzoic acid
CID 1590671
4-[(E)-[3-[(1R)-1-carboxy-2-phenylethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 1590673
3-((3-(4-Fluorobenzyl)-2,4-dioxothiazolidin-5-ylidene)methyl)benzoic acid
CID 5793518
4-{(E)-[3-(1-Carboxy-2-phenylethyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}benzoic acid
CID 6004346
4-(3-Benzyl-4-oxo-1,3-thiazolidin-2-yl)benzoic acid
CID 562753
4-{[2-oxo-5-(trifluoromethyl)-1(2H)-pyridinyl]methyl}benzenecarboxylic acid
CID 1486029

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[4-oxo-2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The IUPAC name of 4-[(Z)-[4-oxo-2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (CID 44561595) is 4-[(Z)-[4-oxo-2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-[4-oxo-2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The canonical SMILES for 4-[(Z)-[4-oxo-2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is O=C(O)c1ccc(/C=C2\SC(=S)N(Cc3cccc(C(F)(F)F)c3)C2=O)cc1.
What is the InChIKey of 4-[(Z)-[4-oxo-2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The InChIKey is DJTINRHPPGAPLD-DHDCSXOGSA-N. The full InChI is InChI=1S/C19H12F3NO3S2/c20-19(21,22)14-3-1-2-12(8-14)10-23-16(24)15(28-18(23)27)9-11-4-6-13(7-5-11)17(25)26/h1-9H,10H2,(H,25,26)/b15-9-.
What are the key properties of 4-[(Z)-[4-oxo-2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
4-[(Z)-[4-oxo-2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid has a molecular weight of 423.44 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[4-oxo-2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is sourced from PubChem (CID 44561595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).