3-[3-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one

C17H10F6N2OS — CID 134815437

IUPAC3-[3-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
SMILESO=C1CS/C(=N\c2cccc(C(F)(F)F)c2)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H10F6N2OS/c18-16(19,20)10-3-1-5-12(7-10)24-15-25(14(26)9-27-15)13-6-2-4-11(8-13)17(21,22)23/h1-8H,9H2/b24-15-
InChIKeyITBUFBBPAPYBKP-IWIPYMOSSA-N
MW404.34 g/mol
LogP5.49
Rot. Bonds2

About 3-[3-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one

3-[3-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one (PubChem CID 134815437) has the molecular formula C17H10F6N2OS and a molecular weight of 404.34 g/mol. Its IUPAC name is 3-[3-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[3-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
PubChem CID134815437
Molecular FormulaC17H10F6N2OS
Molecular Weight404.34 g/mol
Exact Mass404.04
IUPAC Name3-[3-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
SMILESO=C1CS/C(=N\c2cccc(C(F)(F)F)c2)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H10F6N2OS/c18-16(19,20)10-3-1-5-12(7-10)24-15-25(14(26)9-27-15)13-6-2-4-11(8-13)17(21,22)23/h1-8H,9H2/b24-15-
InChIKeyITBUFBBPAPYBKP-IWIPYMOSSA-N
XLogP5.49
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.34
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-Trifluoromethyl-phenylamino)-thiazol-4-one
CID 135448709
[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl] N'-phenylcarbamimidothioate
CID 2833590
2-((4,5-dihydro-1H-imidazol-2-yl)thio)-N-(3-(trifluoromethyl)phenyl)acetamide hydrochloride
CID 16194782
(2Z,5Z)-5-benzylidene-3-(4-methylphenyl)-2-[(4-methylphenyl)imino]-1,3-thiazolidin-4-one
CID 1592196
2-Sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 278104
2-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2939431
(2Z)-5-benzyl-3-phenyl-2-(phenylimino)-1,3-thiazolidin-4-one
CID 3098751
(5Z)-5-benzylidene-3-(4-fluorophenyl)-2-imino-1,3-thiazolidin-4-one
CID 12004521
2-(2,4-Dioxo-3-m-tolyl-thiazolidin-5-yl)-1,3-diphenyl-isothiourea
CID 12005542
2-(Benzylsulfanyl)-1-(4-fluorophenyl)-6-oxo-1,6-dihydro-4-pyrimidinolate
CID 23706068
(Z,Z)-5-Benzylidene-2-isopropylimino-3-phenyl-thiazolidin-4-one
CID 46236806
2-[(4-hydroxy-5-methyl-6-oxo-1-phenyl-1,6-dihydro-2-pyrimidinyl)thio]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 135399402

Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one?
The IUPAC name of 3-[3-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one (CID 134815437) is 3-[3-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[3-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[3-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one is O=C1CS/C(=N\c2cccc(C(F)(F)F)c2)N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[3-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one?
The InChIKey is ITBUFBBPAPYBKP-IWIPYMOSSA-N. The full InChI is InChI=1S/C17H10F6N2OS/c18-16(19,20)10-3-1-5-12(7-10)24-15-25(14(26)9-27-15)13-6-2-4-11(8-13)17(21,22)23/h1-8H,9H2/b24-15-.
What are the key properties of 3-[3-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one?
3-[3-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one has a molecular weight of 404.34 g/mol, XLogP of 5.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 134815437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).