3-[4-(4-chlorophenoxy)phenyl]-2-(3,4-difluorophenyl)-1,3-thiazolidin-4-one

C21H14ClF2NO2S — CID 4133055

IUPAC3-[4-(4-chlorophenoxy)phenyl]-2-(3,4-difluorophenyl)-1,3-thiazolidin-4-one
SMILESO=C1CSC(c2ccc(F)c(F)c2)N1c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H14ClF2NO2S/c22-14-2-6-16(7-3-14)27-17-8-4-15(5-9-17)25-20(26)12-28-21(25)13-1-10-18(23)19(24)11-13/h1-11,21H,12H2
InChIKeyFWANRYQWNUYIDV-UHFFFAOYSA-N
MW417.86 g/mol
LogP6.19
Rot. Bonds4

About 3-[4-(4-chlorophenoxy)phenyl]-2-(3,4-difluorophenyl)-1,3-thiazolidin-4-one

3-[4-(4-chlorophenoxy)phenyl]-2-(3,4-difluorophenyl)-1,3-thiazolidin-4-one (PubChem CID 4133055) has the molecular formula C21H14ClF2NO2S and a molecular weight of 417.86 g/mol. Its IUPAC name is 3-[4-(4-chlorophenoxy)phenyl]-2-(3,4-difluorophenyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[4-(4-chlorophenoxy)phenyl]-2-(3,4-difluorophenyl)-1,3-thiazolidin-4-one
PubChem CID4133055
Molecular FormulaC21H14ClF2NO2S
Molecular Weight417.86 g/mol
Exact Mass417.04
IUPAC Name3-[4-(4-chlorophenoxy)phenyl]-2-(3,4-difluorophenyl)-1,3-thiazolidin-4-one
SMILESO=C1CSC(c2ccc(F)c(F)c2)N1c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H14ClF2NO2S/c22-14-2-6-16(7-3-14)27-17-8-4-15(5-9-17)25-20(26)12-28-21(25)13-1-10-18(23)19(24)11-13/h1-11,21H,12H2
InChIKeyFWANRYQWNUYIDV-UHFFFAOYSA-N
XLogP6.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.86
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenoxy)phenyl]-2-(3,4-difluorophenyl)-1,3-thiazolidin-4-one?
The IUPAC name of 3-[4-(4-chlorophenoxy)phenyl]-2-(3,4-difluorophenyl)-1,3-thiazolidin-4-one (CID 4133055) is 3-[4-(4-chlorophenoxy)phenyl]-2-(3,4-difluorophenyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[4-(4-chlorophenoxy)phenyl]-2-(3,4-difluorophenyl)-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[4-(4-chlorophenoxy)phenyl]-2-(3,4-difluorophenyl)-1,3-thiazolidin-4-one is O=C1CSC(c2ccc(F)c(F)c2)N1c1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-[4-(4-chlorophenoxy)phenyl]-2-(3,4-difluorophenyl)-1,3-thiazolidin-4-one?
The InChIKey is FWANRYQWNUYIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF2NO2S/c22-14-2-6-16(7-3-14)27-17-8-4-15(5-9-17)25-20(26)12-28-21(25)13-1-10-18(23)19(24)11-13/h1-11,21H,12H2.
What are the key properties of 3-[4-(4-chlorophenoxy)phenyl]-2-(3,4-difluorophenyl)-1,3-thiazolidin-4-one?
3-[4-(4-chlorophenoxy)phenyl]-2-(3,4-difluorophenyl)-1,3-thiazolidin-4-one has a molecular weight of 417.86 g/mol, XLogP of 6.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenoxy)phenyl]-2-(3,4-difluorophenyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 4133055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).