(2E,5E)-2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-5-[(3,4-difluorophenyl)methylidene]-1,3-thiazolidin-4-one

C22H19F2NO2S — CID 8830579

IUPAC(2E,5E)-2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-5-[(3,4-difluorophenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCC(C)(C)c1ccc(C(=O)/C=c2\[nH]c(=O)/c(=C\c3ccc(F)c(F)c3)s2)cc1
InChIInChI=1S/C22H19F2NO2S/c1-22(2,3)15-7-5-14(6-8-15)18(26)12-20-25-21(27)19(28-20)11-13-4-9-16(23)17(24)10-13/h4-12H,1-3H3,(H,25,27)/b19-11+,20-12+
InChIKeyGOXPKTSNNOQFHB-AYKLPDECSA-N
MW399.46 g/mol
LogP3.50
Rot. Bonds3

About (2E,5E)-2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-5-[(3,4-difluorophenyl)methylidene]-1,3-thiazolidin-4-one

(2E,5E)-2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-5-[(3,4-difluorophenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 8830579) has the molecular formula C22H19F2NO2S and a molecular weight of 399.46 g/mol. Its IUPAC name is (2E,5E)-2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-5-[(3,4-difluorophenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E,5E)-2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-5-[(3,4-difluorophenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID8830579
Molecular FormulaC22H19F2NO2S
Molecular Weight399.46 g/mol
Exact Mass399.11
IUPAC Name(2E,5E)-2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-5-[(3,4-difluorophenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCC(C)(C)c1ccc(C(=O)/C=c2\[nH]c(=O)/c(=C\c3ccc(F)c(F)c3)s2)cc1
InChIInChI=1S/C22H19F2NO2S/c1-22(2,3)15-7-5-14(6-8-15)18(26)12-20-25-21(27)19(28-20)11-13-4-9-16(23)17(24)10-13/h4-12H,1-3H3,(H,25,27)/b19-11+,20-12+
InChIKeyGOXPKTSNNOQFHB-AYKLPDECSA-N
XLogP3.50
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2E,5E)-2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-5-[(3,4-difluorophenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2E,5E)-2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-5-[(3,4-difluorophenyl)methylidene]-1,3-thiazolidin-4-one (CID 8830579) is (2E,5E)-2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-5-[(3,4-difluorophenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E,5E)-2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-5-[(3,4-difluorophenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E,5E)-2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-5-[(3,4-difluorophenyl)methylidene]-1,3-thiazolidin-4-one is CC(C)(C)c1ccc(C(=O)/C=c2\[nH]c(=O)/c(=C\c3ccc(F)c(F)c3)s2)cc1.
What is the InChIKey of (2E,5E)-2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-5-[(3,4-difluorophenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is GOXPKTSNNOQFHB-AYKLPDECSA-N. The full InChI is InChI=1S/C22H19F2NO2S/c1-22(2,3)15-7-5-14(6-8-15)18(26)12-20-25-21(27)19(28-20)11-13-4-9-16(23)17(24)10-13/h4-12H,1-3H3,(H,25,27)/b19-11+,20-12+.
What are the key properties of (2E,5E)-2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-5-[(3,4-difluorophenyl)methylidene]-1,3-thiazolidin-4-one?
(2E,5E)-2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-5-[(3,4-difluorophenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 399.46 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-5-[(3,4-difluorophenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 8830579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).