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

C17H13F3N2OS — CID 3139645

IUPAC3-benzyl-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
SMILESO=C1CS/C(=N\c2cccc(C(F)(F)F)c2)N1Cc1ccccc1
InChIInChI=1S/C17H13F3N2OS/c18-17(19,20)13-7-4-8-14(9-13)21-16-22(15(23)11-24-16)10-12-5-2-1-3-6-12/h1-9H,10-11H2/b21-16-
InChIKeyVBHQLQLCCHRVSK-PGMHBOJBSA-N
MW350.37 g/mol
LogP4.47
Rot. Bonds3

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

3-benzyl-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one (PubChem CID 3139645) has the molecular formula C17H13F3N2OS and a molecular weight of 350.37 g/mol. Its IUPAC name is 3-benzyl-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-benzyl-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
PubChem CID3139645
Molecular FormulaC17H13F3N2OS
Molecular Weight350.37 g/mol
Exact Mass350.07
IUPAC Name3-benzyl-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
SMILESO=C1CS/C(=N\c2cccc(C(F)(F)F)c2)N1Cc1ccccc1
InChIInChI=1S/C17H13F3N2OS/c18-17(19,20)13-7-4-8-14(9-13)21-16-22(15(23)11-24-16)10-12-5-2-1-3-6-12/h1-9H,10-11H2/b21-16-
InChIKeyVBHQLQLCCHRVSK-PGMHBOJBSA-N
XLogP4.47
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one?
The IUPAC name of 3-benzyl-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one (CID 3139645) is 3-benzyl-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-benzyl-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one?
The canonical SMILES for 3-benzyl-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one is O=C1CS/C(=N\c2cccc(C(F)(F)F)c2)N1Cc1ccccc1.
What is the InChIKey of 3-benzyl-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one?
The InChIKey is VBHQLQLCCHRVSK-PGMHBOJBSA-N. The full InChI is InChI=1S/C17H13F3N2OS/c18-17(19,20)13-7-4-8-14(9-13)21-16-22(15(23)11-24-16)10-12-5-2-1-3-6-12/h1-9H,10-11H2/b21-16-.
What are the key properties of 3-benzyl-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one?
3-benzyl-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one has a molecular weight of 350.37 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 3139645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).