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

C26H31NO2S — CID 8830336

IUPAC(2Z)-3-[(4-tert-butylphenyl)methyl]-2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
SMILESCC(C)(C)c1ccc(CN2C(=O)CS/C2=C\C(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C26H31NO2S/c1-25(2,3)20-11-7-18(8-12-20)16-27-23(29)17-30-24(27)15-22(28)19-9-13-21(14-10-19)26(4,5)6/h7-15H,16-17H2,1-6H3/b24-15-
InChIKeyTURYEPAIFIGRKY-IWIPYMOSSA-N
MW421.61 g/mol
LogP6.08
Rot. Bonds4

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

(2Z)-3-[(4-tert-butylphenyl)methyl]-2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one (PubChem CID 8830336) has the molecular formula C26H31NO2S and a molecular weight of 421.61 g/mol. Its IUPAC name is (2Z)-3-[(4-tert-butylphenyl)methyl]-2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z)-3-[(4-tert-butylphenyl)methyl]-2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
PubChem CID8830336
Molecular FormulaC26H31NO2S
Molecular Weight421.61 g/mol
Exact Mass421.21
IUPAC Name(2Z)-3-[(4-tert-butylphenyl)methyl]-2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
SMILESCC(C)(C)c1ccc(CN2C(=O)CS/C2=C\C(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C26H31NO2S/c1-25(2,3)20-11-7-18(8-12-20)16-27-23(29)17-30-24(27)15-22(28)19-9-13-21(14-10-19)26(4,5)6/h7-15H,16-17H2,1-6H3/b24-15-
InChIKeyTURYEPAIFIGRKY-IWIPYMOSSA-N
XLogP6.08
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.61
LogP ≤ 56.08
H-Bond Donors ≤ 50
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 (2Z)-3-[(4-tert-butylphenyl)methyl]-2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2Z)-3-[(4-tert-butylphenyl)methyl]-2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one (CID 8830336) is (2Z)-3-[(4-tert-butylphenyl)methyl]-2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z)-3-[(4-tert-butylphenyl)methyl]-2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z)-3-[(4-tert-butylphenyl)methyl]-2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one is CC(C)(C)c1ccc(CN2C(=O)CS/C2=C\C(=O)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of (2Z)-3-[(4-tert-butylphenyl)methyl]-2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one?
The InChIKey is TURYEPAIFIGRKY-IWIPYMOSSA-N. The full InChI is InChI=1S/C26H31NO2S/c1-25(2,3)20-11-7-18(8-12-20)16-27-23(29)17-30-24(27)15-22(28)19-9-13-21(14-10-19)26(4,5)6/h7-15H,16-17H2,1-6H3/b24-15-.
What are the key properties of (2Z)-3-[(4-tert-butylphenyl)methyl]-2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one?
(2Z)-3-[(4-tert-butylphenyl)methyl]-2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one has a molecular weight of 421.61 g/mol, XLogP of 6.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-[(4-tert-butylphenyl)methyl]-2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 8830336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).