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

C22H20FNO2S — CID 8830555

IUPAC(2E,5E)-2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-5-[(3-fluorophenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCC(C)(C)c1ccc(C(=O)/C=c2\[nH]c(=O)/c(=C\c3cccc(F)c3)s2)cc1
InChIInChI=1S/C22H20FNO2S/c1-22(2,3)16-9-7-15(8-10-16)18(25)13-20-24-21(26)19(27-20)12-14-5-4-6-17(23)11-14/h4-13H,1-3H3,(H,24,26)/b19-12+,20-13+
InChIKeyOVMVEWNHCCJWMA-KVOOEGMKSA-N
MW381.47 g/mol
LogP3.37
Rot. Bonds3

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

(2E,5E)-2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-5-[(3-fluorophenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 8830555) has the molecular formula C22H20FNO2S and a molecular weight of 381.47 g/mol. Its IUPAC name is (2E,5E)-2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-5-[(3-fluorophenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E,5E)-2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-5-[(3-fluorophenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID8830555
Molecular FormulaC22H20FNO2S
Molecular Weight381.47 g/mol
Exact Mass381.12
IUPAC Name(2E,5E)-2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-5-[(3-fluorophenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCC(C)(C)c1ccc(C(=O)/C=c2\[nH]c(=O)/c(=C\c3cccc(F)c3)s2)cc1
InChIInChI=1S/C22H20FNO2S/c1-22(2,3)16-9-7-15(8-10-16)18(25)13-20-24-21(26)19(27-20)12-14-5-4-6-17(23)11-14/h4-13H,1-3H3,(H,24,26)/b19-12+,20-13+
InChIKeyOVMVEWNHCCJWMA-KVOOEGMKSA-N
XLogP3.37
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 53.37
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-fluorophenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2E,5E)-2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-5-[(3-fluorophenyl)methylidene]-1,3-thiazolidin-4-one (CID 8830555) is (2E,5E)-2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-5-[(3-fluorophenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E,5E)-2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-5-[(3-fluorophenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E,5E)-2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-5-[(3-fluorophenyl)methylidene]-1,3-thiazolidin-4-one is CC(C)(C)c1ccc(C(=O)/C=c2\[nH]c(=O)/c(=C\c3cccc(F)c3)s2)cc1.
What is the InChIKey of (2E,5E)-2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-5-[(3-fluorophenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is OVMVEWNHCCJWMA-KVOOEGMKSA-N. The full InChI is InChI=1S/C22H20FNO2S/c1-22(2,3)16-9-7-15(8-10-16)18(25)13-20-24-21(26)19(27-20)12-14-5-4-6-17(23)11-14/h4-13H,1-3H3,(H,24,26)/b19-12+,20-13+.
What are the key properties of (2E,5E)-2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-5-[(3-fluorophenyl)methylidene]-1,3-thiazolidin-4-one?
(2E,5E)-2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-5-[(3-fluorophenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 381.47 g/mol, XLogP of 3.37, 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-fluorophenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 8830555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).