2-hydroxy-4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-5-carbothioyl]amino]benzoic acid

C18H11F3N2O4S3 — CID 44561740

IUPAC2-hydroxy-4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-5-carbothioyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=S)C2SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1O
InChIInChI=1S/C18H11F3N2O4S3/c19-18(20,21)8-2-1-3-10(6-8)23-15(25)13(30-17(23)29)14(28)22-9-4-5-11(16(26)27)12(24)7-9/h1-7,13,24H,(H,22,28)(H,26,27)
InChIKeyNPRZPFHQQHKIFR-UHFFFAOYSA-N
MW472.49 g/mol
LogP4.28
Rot. Bonds4

About 2-hydroxy-4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-5-carbothioyl]amino]benzoic acid

2-hydroxy-4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-5-carbothioyl]amino]benzoic acid (PubChem CID 44561740) has the molecular formula C18H11F3N2O4S3 and a molecular weight of 472.49 g/mol. Its IUPAC name is 2-hydroxy-4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-5-carbothioyl]amino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-5-carbothioyl]amino]benzoic acid
PubChem CID44561740
Molecular FormulaC18H11F3N2O4S3
Molecular Weight472.49 g/mol
Exact Mass471.98
IUPAC Name2-hydroxy-4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-5-carbothioyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=S)C2SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1O
InChIInChI=1S/C18H11F3N2O4S3/c19-18(20,21)8-2-1-3-10(6-8)23-15(25)13(30-17(23)29)14(28)22-9-4-5-11(16(26)27)12(24)7-9/h1-7,13,24H,(H,22,28)(H,26,27)
InChIKeyNPRZPFHQQHKIFR-UHFFFAOYSA-N
XLogP4.28
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-4-[[2-methylidene-4-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-5-carbothioyl]amino]benzoic acid
CID 143870205
sodium 4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-5-carbothioyl]amino]benzenesulfonate
CID 44561738
(5S)-3-phenyl-2-sulfanylidene-5-[3-(trifluoromethyl)anilino]-1,3-thiazolidin-4-one
CID 41121239
2-hydroxy-5-[(E)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 87307096
(5R)-3-phenyl-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one
CID 2463018
2-hydroxy-4-[[2-[3-(3-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 43863903
2-hydroxy-4-(phenylcarbamothioylamino)benzoic acid
CID 670881
2-[3-benzyl-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-N-(4-fluorophenyl)acetamide
CID 3420603
2-hydroxy-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 154341283
5-hydroxy-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
CID 70267707
4-[[2-[3-(4-fluorophenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]-2-hydroxybenzoic acid
CID 43863951
10-[3-(trifluoromethyl)phenyl]phenoxazine-4,6-dicarboxylic acid
CID 4310

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-5-carbothioyl]amino]benzoic acid?
The IUPAC name of 2-hydroxy-4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-5-carbothioyl]amino]benzoic acid (CID 44561740) is 2-hydroxy-4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-5-carbothioyl]amino]benzoic acid.
What is the SMILES notation for 2-hydroxy-4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-5-carbothioyl]amino]benzoic acid?
The canonical SMILES for 2-hydroxy-4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-5-carbothioyl]amino]benzoic acid is O=C(O)c1ccc(NC(=S)C2SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1O.
What is the InChIKey of 2-hydroxy-4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-5-carbothioyl]amino]benzoic acid?
The InChIKey is NPRZPFHQQHKIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N2O4S3/c19-18(20,21)8-2-1-3-10(6-8)23-15(25)13(30-17(23)29)14(28)22-9-4-5-11(16(26)27)12(24)7-9/h1-7,13,24H,(H,22,28)(H,26,27).
What are the key properties of 2-hydroxy-4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-5-carbothioyl]amino]benzoic acid?
2-hydroxy-4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-5-carbothioyl]amino]benzoic acid has a molecular weight of 472.49 g/mol, XLogP of 4.28, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-5-carbothioyl]amino]benzoic acid is sourced from PubChem (CID 44561740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).