2-[3-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-yl]butanoic acid

C15H17F3N2O2S — CID 70636046

IUPAC2-[3-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-yl]butanoic acid
SMILESCCC(C(=O)O)C1CS/C(=N\c2ccc(C(F)(F)F)cc2)N1C
InChIInChI=1S/C15H17F3N2O2S/c1-3-11(13(21)22)12-8-23-14(20(12)2)19-10-6-4-9(5-7-10)15(16,17)18/h4-7,11-12H,3,8H2,1-2H3,(H,21,22)/b19-14-
InChIKeyCCYMLWOILAVCOW-RGEXLXHISA-N
MW346.37 g/mol
LogP3.85
Rot. Bonds4

About 2-[3-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-yl]butanoic acid

2-[3-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-yl]butanoic acid (PubChem CID 70636046) has the molecular formula C15H17F3N2O2S and a molecular weight of 346.37 g/mol. Its IUPAC name is 2-[3-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-yl]butanoic acid.

Molecular Properties

Compound Name2-[3-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-yl]butanoic acid
PubChem CID70636046
Molecular FormulaC15H17F3N2O2S
Molecular Weight346.37 g/mol
Exact Mass346.10
IUPAC Name2-[3-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-yl]butanoic acid
SMILESCCC(C(=O)O)C1CS/C(=N\c2ccc(C(F)(F)F)cc2)N1C
InChIInChI=1S/C15H17F3N2O2S/c1-3-11(13(21)22)12-8-23-14(20(12)2)19-10-6-4-9(5-7-10)15(16,17)18/h4-7,11-12H,3,8H2,1-2H3,(H,21,22)/b19-14-
InChIKeyCCYMLWOILAVCOW-RGEXLXHISA-N
XLogP3.85
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 53.85
H-Bond Donors ≤ 51
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 2-[3-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-yl]butanoic acid?
The IUPAC name of 2-[3-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-yl]butanoic acid (CID 70636046) is 2-[3-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-yl]butanoic acid.
What is the SMILES notation for 2-[3-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-yl]butanoic acid?
The canonical SMILES for 2-[3-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-yl]butanoic acid is CCC(C(=O)O)C1CS/C(=N\c2ccc(C(F)(F)F)cc2)N1C.
What is the InChIKey of 2-[3-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-yl]butanoic acid?
The InChIKey is CCYMLWOILAVCOW-RGEXLXHISA-N. The full InChI is InChI=1S/C15H17F3N2O2S/c1-3-11(13(21)22)12-8-23-14(20(12)2)19-10-6-4-9(5-7-10)15(16,17)18/h4-7,11-12H,3,8H2,1-2H3,(H,21,22)/b19-14-.
What are the key properties of 2-[3-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-yl]butanoic acid?
2-[3-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-yl]butanoic acid has a molecular weight of 346.37 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-yl]butanoic acid is sourced from PubChem (CID 70636046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).