4-[N-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazole-5-carbothioyl)-3-(trifluoromethyl)anilino]benzoic acid

C18H11F3N2O3S3 — CID 136653884

IUPAC4-[N-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazole-5-carbothioyl)-3-(trifluoromethyl)anilino]benzoic acid
SMILESO=C(O)c1ccc(N(C(=S)c2sc(=S)[nH]c2O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H11F3N2O3S3/c19-18(20,21)10-2-1-3-12(8-10)23(11-6-4-9(5-7-11)16(25)26)15(27)13-14(24)22-17(28)29-13/h1-8,24H,(H,22,28)(H,25,26)
InChIKeyZPJMSYVRFJWBCR-UHFFFAOYSA-N
MW456.49 g/mol
LogP5.74
Rot. Bonds4

About 4-[N-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazole-5-carbothioyl)-3-(trifluoromethyl)anilino]benzoic acid

4-[N-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazole-5-carbothioyl)-3-(trifluoromethyl)anilino]benzoic acid (PubChem CID 136653884) has the molecular formula C18H11F3N2O3S3 and a molecular weight of 456.49 g/mol. Its IUPAC name is 4-[N-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazole-5-carbothioyl)-3-(trifluoromethyl)anilino]benzoic acid.

Molecular Properties

Compound Name4-[N-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazole-5-carbothioyl)-3-(trifluoromethyl)anilino]benzoic acid
PubChem CID136653884
Molecular FormulaC18H11F3N2O3S3
Molecular Weight456.49 g/mol
Exact Mass455.99
IUPAC Name4-[N-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazole-5-carbothioyl)-3-(trifluoromethyl)anilino]benzoic acid
SMILESO=C(O)c1ccc(N(C(=S)c2sc(=S)[nH]c2O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H11F3N2O3S3/c19-18(20,21)10-2-1-3-12(8-10)23(11-6-4-9(5-7-11)16(25)26)15(27)13-14(24)22-17(28)29-13/h1-8,24H,(H,22,28)(H,25,26)
InChIKeyZPJMSYVRFJWBCR-UHFFFAOYSA-N
XLogP5.74
TPSA76.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.49
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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
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4-((Z)-4-oxo-5-((E)-3-phenylallylidene)-2-thioxothiazolidin-3-yl)benzoic acid
CID 1230240
4-[3-[(5E)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
CID 1321801
4-(5-Benzylidene-4-oxo-2-thioxothiazolidin-3-yl)benzoic acid
CID 1565747
4-((3-(Trifluoromethyl)phenyl)amino)benzoic acid
CID 13105473
4-({4-[(5Z)-5-(4-fluorobenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]butanoyl}amino)benzoic acid
CID 1396331
4-[5-(4-Fluorobenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]benzoic acid
CID 1201069
4-({4-[5-(2-Methyl-3-phenyl-2-propen-1-ylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]butanoyl}amino)benzoic acid
CID 2286888
4-[(5Z)-5-[(Z)-2-cyano-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 76328173
4-[(5Z)-4-oxo-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]benzoic acid
CID 145992572
3-((4-Oxo-2-thioxo-3-(3-(trifluoromethyl)phenyl)thiazolidin-5-ylidene)methyl)benzoic acid
CID 1320951

Frequently Asked Questions

What is the IUPAC name of 4-[N-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazole-5-carbothioyl)-3-(trifluoromethyl)anilino]benzoic acid?
The IUPAC name of 4-[N-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazole-5-carbothioyl)-3-(trifluoromethyl)anilino]benzoic acid (CID 136653884) is 4-[N-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazole-5-carbothioyl)-3-(trifluoromethyl)anilino]benzoic acid.
What is the SMILES notation for 4-[N-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazole-5-carbothioyl)-3-(trifluoromethyl)anilino]benzoic acid?
The canonical SMILES for 4-[N-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazole-5-carbothioyl)-3-(trifluoromethyl)anilino]benzoic acid is O=C(O)c1ccc(N(C(=S)c2sc(=S)[nH]c2O)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-[N-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazole-5-carbothioyl)-3-(trifluoromethyl)anilino]benzoic acid?
The InChIKey is ZPJMSYVRFJWBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N2O3S3/c19-18(20,21)10-2-1-3-12(8-10)23(11-6-4-9(5-7-11)16(25)26)15(27)13-14(24)22-17(28)29-13/h1-8,24H,(H,22,28)(H,25,26).
What are the key properties of 4-[N-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazole-5-carbothioyl)-3-(trifluoromethyl)anilino]benzoic acid?
4-[N-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazole-5-carbothioyl)-3-(trifluoromethyl)anilino]benzoic acid has a molecular weight of 456.49 g/mol, XLogP of 5.74, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazole-5-carbothioyl)-3-(trifluoromethyl)anilino]benzoic acid is sourced from PubChem (CID 136653884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).