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

C22H21NO2S — CID 2818920

IUPAC5-benzylidene-2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
SMILESCC(C)(C)c1ccc(C(=O)C=c2[nH]c(=O)c(=Cc3ccccc3)s2)cc1
InChIInChI=1S/C22H21NO2S/c1-22(2,3)17-11-9-16(10-12-17)18(24)14-20-23-21(25)19(26-20)13-15-7-5-4-6-8-15/h4-14H,1-3H3,(H,23,25)
InChIKeyPRYIAJZDICYOFQ-UHFFFAOYSA-N
MW363.48 g/mol
LogP3.23
Rot. Bonds3

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

5-benzylidene-2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one (PubChem CID 2818920) has the molecular formula C22H21NO2S and a molecular weight of 363.48 g/mol. Its IUPAC name is 5-benzylidene-2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-benzylidene-2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
PubChem CID2818920
Molecular FormulaC22H21NO2S
Molecular Weight363.48 g/mol
Exact Mass363.13
IUPAC Name5-benzylidene-2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
SMILESCC(C)(C)c1ccc(C(=O)C=c2[nH]c(=O)c(=Cc3ccccc3)s2)cc1
InChIInChI=1S/C22H21NO2S/c1-22(2,3)17-11-9-16(10-12-17)18(24)14-20-23-21(25)19(26-20)13-15-7-5-4-6-8-15/h4-14H,1-3H3,(H,23,25)
InChIKeyPRYIAJZDICYOFQ-UHFFFAOYSA-N
XLogP3.23
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-benzylidene-2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 5-benzylidene-2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one (CID 2818920) is 5-benzylidene-2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-benzylidene-2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 5-benzylidene-2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one is CC(C)(C)c1ccc(C(=O)C=c2[nH]c(=O)c(=Cc3ccccc3)s2)cc1.
What is the InChIKey of 5-benzylidene-2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one?
The InChIKey is PRYIAJZDICYOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO2S/c1-22(2,3)17-11-9-16(10-12-17)18(24)14-20-23-21(25)19(26-20)13-15-7-5-4-6-8-15/h4-14H,1-3H3,(H,23,25).
What are the key properties of 5-benzylidene-2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one?
5-benzylidene-2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one has a molecular weight of 363.48 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylidene-2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 2818920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).