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

C19H13F3N2O4S2 — CID 143870205

IUPAC2-hydroxy-4-[[2-methylidene-4-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-5-carbothioyl]amino]benzoic acid
SMILESC=C1SC(C(=S)Nc2ccc(C(=O)O)c(O)c2)C(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H13F3N2O4S2/c1-9-24(12-4-2-3-10(7-12)19(20,21)22)17(26)15(30-9)16(29)23-11-5-6-13(18(27)28)14(25)8-11/h2-8,15,25H,1H2,(H,23,29)(H,27,28)
InChIKeyRDEFTZNSPIQZJF-UHFFFAOYSA-N
MW454.45 g/mol
LogP4.47
Rot. Bonds4

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

2-hydroxy-4-[[2-methylidene-4-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-5-carbothioyl]amino]benzoic acid (PubChem CID 143870205) has the molecular formula C19H13F3N2O4S2 and a molecular weight of 454.45 g/mol. Its IUPAC name is 2-hydroxy-4-[[2-methylidene-4-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-5-carbothioyl]amino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[[2-methylidene-4-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-5-carbothioyl]amino]benzoic acid
PubChem CID143870205
Molecular FormulaC19H13F3N2O4S2
Molecular Weight454.45 g/mol
Exact Mass454.03
IUPAC Name2-hydroxy-4-[[2-methylidene-4-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-5-carbothioyl]amino]benzoic acid
SMILESC=C1SC(C(=S)Nc2ccc(C(=O)O)c(O)c2)C(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H13F3N2O4S2/c1-9-24(12-4-2-3-10(7-12)19(20,21)22)17(26)15(30-9)16(29)23-11-5-6-13(18(27)28)14(25)8-11/h2-8,15,25H,1H2,(H,23,29)(H,27,28)
InChIKeyRDEFTZNSPIQZJF-UHFFFAOYSA-N
XLogP4.47
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 54.47
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

2-hydroxy-4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-5-carbothioyl]amino]benzoic acid
CID 44561740
sodium 4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-5-carbothioyl]amino]benzenesulfonate
CID 44561738
2-hydroxy-4-[[2-[3-(3-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 43863903
2-hydroxy-5-[(E)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 87307096
(5S)-3-phenyl-2-sulfanylidene-5-[3-(trifluoromethyl)anilino]-1,3-thiazolidin-4-one
CID 41121239
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
2-hydroxy-4-[(5-oxo-1-phenylpyrrolidine-3-carbonyl)amino]benzoic acid
CID 3146264
2-methyl-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid
CID 82362503
2-[3-benzyl-5-oxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-N-(4-fluorophenyl)acetamide
CID 3420603

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[[2-methylidene-4-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-5-carbothioyl]amino]benzoic acid?
The IUPAC name of 2-hydroxy-4-[[2-methylidene-4-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-5-carbothioyl]amino]benzoic acid (CID 143870205) is 2-hydroxy-4-[[2-methylidene-4-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-5-carbothioyl]amino]benzoic acid.
What is the SMILES notation for 2-hydroxy-4-[[2-methylidene-4-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-5-carbothioyl]amino]benzoic acid?
The canonical SMILES for 2-hydroxy-4-[[2-methylidene-4-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-5-carbothioyl]amino]benzoic acid is C=C1SC(C(=S)Nc2ccc(C(=O)O)c(O)c2)C(=O)N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-hydroxy-4-[[2-methylidene-4-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-5-carbothioyl]amino]benzoic acid?
The InChIKey is RDEFTZNSPIQZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N2O4S2/c1-9-24(12-4-2-3-10(7-12)19(20,21)22)17(26)15(30-9)16(29)23-11-5-6-13(18(27)28)14(25)8-11/h2-8,15,25H,1H2,(H,23,29)(H,27,28).
What are the key properties of 2-hydroxy-4-[[2-methylidene-4-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-5-carbothioyl]amino]benzoic acid?
2-hydroxy-4-[[2-methylidene-4-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-5-carbothioyl]amino]benzoic acid has a molecular weight of 454.45 g/mol, XLogP of 4.47, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[[2-methylidene-4-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-5-carbothioyl]amino]benzoic acid is sourced from PubChem (CID 143870205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).