2-[2-(4-methoxyphenyl)-2-oxoethylidene]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one

C20H14F3NO3S — CID 4849579

IUPAC2-[2-(4-methoxyphenyl)-2-oxoethylidene]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
SMILESCOc1ccc(C(=O)C=c2[nH]c(=O)c(=Cc3cccc(C(F)(F)F)c3)s2)cc1
InChIInChI=1S/C20H14F3NO3S/c1-27-15-7-5-13(6-8-15)16(25)11-18-24-19(26)17(28-18)10-12-3-2-4-14(9-12)20(21,22)23/h2-11H,1H3,(H,24,26)
InChIKeyIGWXZCFTRFVCTH-UHFFFAOYSA-N
MW405.40 g/mol
LogP2.96
Rot. Bonds4

About 2-[2-(4-methoxyphenyl)-2-oxoethylidene]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one

2-[2-(4-methoxyphenyl)-2-oxoethylidene]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 4849579) has the molecular formula C20H14F3NO3S and a molecular weight of 405.40 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenyl)-2-oxoethylidene]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[2-(4-methoxyphenyl)-2-oxoethylidene]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
PubChem CID4849579
Molecular FormulaC20H14F3NO3S
Molecular Weight405.40 g/mol
Exact Mass405.06
IUPAC Name2-[2-(4-methoxyphenyl)-2-oxoethylidene]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
SMILESCOc1ccc(C(=O)C=c2[nH]c(=O)c(=Cc3cccc(C(F)(F)F)c3)s2)cc1
InChIInChI=1S/C20H14F3NO3S/c1-27-15-7-5-13(6-8-15)16(25)11-18-24-19(26)17(28-18)10-12-3-2-4-14(9-12)20(21,22)23/h2-11H,1H3,(H,24,26)
InChIKeyIGWXZCFTRFVCTH-UHFFFAOYSA-N
XLogP2.96
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenyl)-2-oxoethylidene]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 2-[2-(4-methoxyphenyl)-2-oxoethylidene]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one (CID 4849579) is 2-[2-(4-methoxyphenyl)-2-oxoethylidene]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[2-(4-methoxyphenyl)-2-oxoethylidene]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[2-(4-methoxyphenyl)-2-oxoethylidene]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one is COc1ccc(C(=O)C=c2[nH]c(=O)c(=Cc3cccc(C(F)(F)F)c3)s2)cc1.
What is the InChIKey of 2-[2-(4-methoxyphenyl)-2-oxoethylidene]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is IGWXZCFTRFVCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3NO3S/c1-27-15-7-5-13(6-8-15)16(25)11-18-24-19(26)17(28-18)10-12-3-2-4-14(9-12)20(21,22)23/h2-11H,1H3,(H,24,26).
What are the key properties of 2-[2-(4-methoxyphenyl)-2-oxoethylidene]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one?
2-[2-(4-methoxyphenyl)-2-oxoethylidene]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 405.40 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenyl)-2-oxoethylidene]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 4849579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).