methyl 4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]sulfonyl]benzoate

C18H16F3NO4S2 — CID 86264766

IUPACmethyl 4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]sulfonyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCSC2c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C18H16F3NO4S2/c1-26-17(23)13-4-8-15(9-5-13)28(24,25)22-10-11-27-16(22)12-2-6-14(7-3-12)18(19,20)21/h2-9,16H,10-11H2,1H3
InChIKeyXIIQZNFWZBYISS-UHFFFAOYSA-N
MW431.46 g/mol
LogP3.93
Rot. Bonds4

About methyl 4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]sulfonyl]benzoate

methyl 4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]sulfonyl]benzoate (PubChem CID 86264766) has the molecular formula C18H16F3NO4S2 and a molecular weight of 431.46 g/mol. Its IUPAC name is methyl 4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]sulfonyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]sulfonyl]benzoate
PubChem CID86264766
Molecular FormulaC18H16F3NO4S2
Molecular Weight431.46 g/mol
Exact Mass431.05
IUPAC Namemethyl 4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]sulfonyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCSC2c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C18H16F3NO4S2/c1-26-17(23)13-4-8-15(9-5-13)28(24,25)22-10-11-27-16(22)12-2-6-14(7-3-12)18(19,20)21/h2-9,16H,10-11H2,1H3
InChIKeyXIIQZNFWZBYISS-UHFFFAOYSA-N
XLogP3.93
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]sulfonyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]sulfonyl]benzoate?
The IUPAC name of methyl 4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]sulfonyl]benzoate (CID 86264766) is methyl 4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]sulfonyl]benzoate.
What is the SMILES notation for methyl 4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]sulfonyl]benzoate?
The canonical SMILES for methyl 4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]sulfonyl]benzoate is COC(=O)c1ccc(S(=O)(=O)N2CCSC2c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of methyl 4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]sulfonyl]benzoate?
The InChIKey is XIIQZNFWZBYISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO4S2/c1-26-17(23)13-4-8-15(9-5-13)28(24,25)22-10-11-27-16(22)12-2-6-14(7-3-12)18(19,20)21/h2-9,16H,10-11H2,1H3.
What are the key properties of methyl 4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]sulfonyl]benzoate?
methyl 4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]sulfonyl]benzoate has a molecular weight of 431.46 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]sulfonyl]benzoate is sourced from PubChem (CID 86264766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).