2-(6-bromo-1,3-benzodioxol-5-yl)-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one

C17H11BrF3NO3S — CID 4194186

IUPAC2-(6-bromo-1,3-benzodioxol-5-yl)-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
SMILESO=C1CSC(c2cc3c(cc2Br)OCO3)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H11BrF3NO3S/c18-12-6-14-13(24-8-25-14)5-11(12)16-22(15(23)7-26-16)10-3-1-2-9(4-10)17(19,20)21/h1-6,16H,7-8H2
InChIKeyYQMVMWLGIVZCJH-UHFFFAOYSA-N
MW446.24 g/mol
LogP4.98
Rot. Bonds2

About 2-(6-bromo-1,3-benzodioxol-5-yl)-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one

2-(6-bromo-1,3-benzodioxol-5-yl)-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one (PubChem CID 4194186) has the molecular formula C17H11BrF3NO3S and a molecular weight of 446.24 g/mol. Its IUPAC name is 2-(6-bromo-1,3-benzodioxol-5-yl)-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-(6-bromo-1,3-benzodioxol-5-yl)-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
PubChem CID4194186
Molecular FormulaC17H11BrF3NO3S
Molecular Weight446.24 g/mol
Exact Mass444.96
IUPAC Name2-(6-bromo-1,3-benzodioxol-5-yl)-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
SMILESO=C1CSC(c2cc3c(cc2Br)OCO3)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H11BrF3NO3S/c18-12-6-14-13(24-8-25-14)5-11(12)16-22(15(23)7-26-16)10-3-1-2-9(4-10)17(19,20)21/h1-6,16H,7-8H2
InChIKeyYQMVMWLGIVZCJH-UHFFFAOYSA-N
XLogP4.98
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.24
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-1,3-benzodioxol-5-yl)-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?
The IUPAC name of 2-(6-bromo-1,3-benzodioxol-5-yl)-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one (CID 4194186) is 2-(6-bromo-1,3-benzodioxol-5-yl)-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-(6-bromo-1,3-benzodioxol-5-yl)-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-(6-bromo-1,3-benzodioxol-5-yl)-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one is O=C1CSC(c2cc3c(cc2Br)OCO3)N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-(6-bromo-1,3-benzodioxol-5-yl)-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?
The InChIKey is YQMVMWLGIVZCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrF3NO3S/c18-12-6-14-13(24-8-25-14)5-11(12)16-22(15(23)7-26-16)10-3-1-2-9(4-10)17(19,20)21/h1-6,16H,7-8H2.
What are the key properties of 2-(6-bromo-1,3-benzodioxol-5-yl)-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?
2-(6-bromo-1,3-benzodioxol-5-yl)-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one has a molecular weight of 446.24 g/mol, XLogP of 4.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-1,3-benzodioxol-5-yl)-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 4194186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).