(5S)-3-phenyl-2-sulfanylidene-5-[3-(trifluoromethyl)anilino]-1,3-thiazolidin-4-one

C16H11F3N2OS2 — CID 41121239

IUPAC(5S)-3-phenyl-2-sulfanylidene-5-[3-(trifluoromethyl)anilino]-1,3-thiazolidin-4-one
SMILESO=C1[C@@H](Nc2cccc(C(F)(F)F)c2)SC(=S)N1c1ccccc1
InChIInChI=1S/C16H11F3N2OS2/c17-16(18,19)10-5-4-6-11(9-10)20-13-14(22)21(15(23)24-13)12-7-2-1-3-8-12/h1-9,13,20H/t13-/m0/s1
InChIKeyOKEUPHNDHBZKEH-ZDUSSCGKSA-N
MW368.41 g/mol
LogP4.51
Rot. Bonds3

About (5S)-3-phenyl-2-sulfanylidene-5-[3-(trifluoromethyl)anilino]-1,3-thiazolidin-4-one

(5S)-3-phenyl-2-sulfanylidene-5-[3-(trifluoromethyl)anilino]-1,3-thiazolidin-4-one (PubChem CID 41121239) has the molecular formula C16H11F3N2OS2 and a molecular weight of 368.41 g/mol. Its IUPAC name is (5S)-3-phenyl-2-sulfanylidene-5-[3-(trifluoromethyl)anilino]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5S)-3-phenyl-2-sulfanylidene-5-[3-(trifluoromethyl)anilino]-1,3-thiazolidin-4-one
PubChem CID41121239
Molecular FormulaC16H11F3N2OS2
Molecular Weight368.41 g/mol
Exact Mass368.03
IUPAC Name(5S)-3-phenyl-2-sulfanylidene-5-[3-(trifluoromethyl)anilino]-1,3-thiazolidin-4-one
SMILESO=C1[C@@H](Nc2cccc(C(F)(F)F)c2)SC(=S)N1c1ccccc1
InChIInChI=1S/C16H11F3N2OS2/c17-16(18,19)10-5-4-6-11(9-10)20-13-14(22)21(15(23)24-13)12-7-2-1-3-8-12/h1-9,13,20H/t13-/m0/s1
InChIKeyOKEUPHNDHBZKEH-ZDUSSCGKSA-N
XLogP4.51
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(5R)-3-phenyl-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one
CID 2463018
3-(2-methylphenyl)-5-[3-(trifluoromethyl)anilino]-1,3-thiazolidine-2,4-dione
CID 4735951
(5S)-5-(4-ethoxyanilino)-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 40636953
2-hydroxy-4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-5-carbothioyl]amino]benzoic acid
CID 44561740
(3S)-3-anilino-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 2085450
5-(2-methoxyanilino)-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3655928
sodium 4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-5-carbothioyl]amino]benzenesulfonate
CID 44561738
5-(3,4-dimethylanilino)-3-phenyl-1,3-thiazolidine-2,4-dione
CID 4314557
2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 66488896
3-benzyl-5-[3,5-bis(trifluoromethyl)anilino]-1,3-thiazolidine-2,4-dione
CID 4735985
(3R)-1-(2-chlorophenyl)-3-[3-(trifluoromethyl)anilino]pyrrolidine-2,5-dione
CID 2112714
2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 18892030

Frequently Asked Questions

What is the IUPAC name of (5S)-3-phenyl-2-sulfanylidene-5-[3-(trifluoromethyl)anilino]-1,3-thiazolidin-4-one?
The IUPAC name of (5S)-3-phenyl-2-sulfanylidene-5-[3-(trifluoromethyl)anilino]-1,3-thiazolidin-4-one (CID 41121239) is (5S)-3-phenyl-2-sulfanylidene-5-[3-(trifluoromethyl)anilino]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5S)-3-phenyl-2-sulfanylidene-5-[3-(trifluoromethyl)anilino]-1,3-thiazolidin-4-one?
The canonical SMILES for (5S)-3-phenyl-2-sulfanylidene-5-[3-(trifluoromethyl)anilino]-1,3-thiazolidin-4-one is O=C1[C@@H](Nc2cccc(C(F)(F)F)c2)SC(=S)N1c1ccccc1.
What is the InChIKey of (5S)-3-phenyl-2-sulfanylidene-5-[3-(trifluoromethyl)anilino]-1,3-thiazolidin-4-one?
The InChIKey is OKEUPHNDHBZKEH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H11F3N2OS2/c17-16(18,19)10-5-4-6-11(9-10)20-13-14(22)21(15(23)24-13)12-7-2-1-3-8-12/h1-9,13,20H/t13-/m0/s1.
What are the key properties of (5S)-3-phenyl-2-sulfanylidene-5-[3-(trifluoromethyl)anilino]-1,3-thiazolidin-4-one?
(5S)-3-phenyl-2-sulfanylidene-5-[3-(trifluoromethyl)anilino]-1,3-thiazolidin-4-one has a molecular weight of 368.41 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-phenyl-2-sulfanylidene-5-[3-(trifluoromethyl)anilino]-1,3-thiazolidin-4-one is sourced from PubChem (CID 41121239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).