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

C15H17NO2S — CID 2818906

IUPAC2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
SMILESCC(C)(C)c1ccc(C(=O)C=C2NC(=O)CS2)cc1
InChIInChI=1S/C15H17NO2S/c1-15(2,3)11-6-4-10(5-7-11)12(17)8-14-16-13(18)9-19-14/h4-8H,9H2,1-3H3,(H,16,18)
InChIKeyUHLNJOPKVUCCER-UHFFFAOYSA-N
MW275.37 g/mol
LogP2.87
Rot. Bonds2

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

2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one (PubChem CID 2818906) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is 2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
PubChem CID2818906
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Name2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
SMILESCC(C)(C)c1ccc(C(=O)C=C2NC(=O)CS2)cc1
InChIInChI=1S/C15H17NO2S/c1-15(2,3)11-6-4-10(5-7-11)12(17)8-14-16-13(18)9-19-14/h4-8H,9H2,1-3H3,(H,16,18)
InChIKeyUHLNJOPKVUCCER-UHFFFAOYSA-N
XLogP2.87
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one (CID 2818906) is 2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one is CC(C)(C)c1ccc(C(=O)C=C2NC(=O)CS2)cc1.
What is the InChIKey of 2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one?
The InChIKey is UHLNJOPKVUCCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S/c1-15(2,3)11-6-4-10(5-7-11)12(17)8-14-16-13(18)9-19-14/h4-8H,9H2,1-3H3,(H,16,18).
What are the key properties of 2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one?
2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one has a molecular weight of 275.37 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 2818906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).