5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-(1-phenylethyl)-1,3-thiazolidin-4-one

C26H35NO2S — CID 19419863

IUPAC5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-(1-phenylethyl)-1,3-thiazolidin-4-one
SMILESCC(c1ccccc1)N1CSC(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O
InChIInChI=1S/C26H35NO2S/c1-17(19-11-9-8-10-12-19)27-16-30-22(24(27)29)15-18-13-20(25(2,3)4)23(28)21(14-18)26(5,6)7/h8-14,17,22,28H,15-16H2,1-7H3
InChIKeyIFFHXWDGBIZSKM-UHFFFAOYSA-N
MW425.64 g/mol
LogP6.19
Rot. Bonds4

About 5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-(1-phenylethyl)-1,3-thiazolidin-4-one

5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-(1-phenylethyl)-1,3-thiazolidin-4-one (PubChem CID 19419863) has the molecular formula C26H35NO2S and a molecular weight of 425.64 g/mol. Its IUPAC name is 5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-(1-phenylethyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-(1-phenylethyl)-1,3-thiazolidin-4-one
PubChem CID19419863
Molecular FormulaC26H35NO2S
Molecular Weight425.64 g/mol
Exact Mass425.24
IUPAC Name5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-(1-phenylethyl)-1,3-thiazolidin-4-one
SMILESCC(c1ccccc1)N1CSC(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O
InChIInChI=1S/C26H35NO2S/c1-17(19-11-9-8-10-12-19)27-16-30-22(24(27)29)15-18-13-20(25(2,3)4)23(28)21(14-18)26(5,6)7/h8-14,17,22,28H,15-16H2,1-7H3
InChIKeyIFFHXWDGBIZSKM-UHFFFAOYSA-N
XLogP6.19
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.64
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-(1-phenylethyl)-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-(1-phenylethyl)-1,3-thiazolidin-4-one (CID 19419863) is 5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-(1-phenylethyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-(1-phenylethyl)-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-(1-phenylethyl)-1,3-thiazolidin-4-one is CC(c1ccccc1)N1CSC(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O.
What is the InChIKey of 5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-(1-phenylethyl)-1,3-thiazolidin-4-one?
The InChIKey is IFFHXWDGBIZSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO2S/c1-17(19-11-9-8-10-12-19)27-16-30-22(24(27)29)15-18-13-20(25(2,3)4)23(28)21(14-18)26(5,6)7/h8-14,17,22,28H,15-16H2,1-7H3.
What are the key properties of 5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-(1-phenylethyl)-1,3-thiazolidin-4-one?
5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-(1-phenylethyl)-1,3-thiazolidin-4-one has a molecular weight of 425.64 g/mol, XLogP of 6.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-(1-phenylethyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 19419863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).