2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-[methyl(2-phenylethyl)amino]-1,3-thiazolidin-4-one

C27H36N2O2S — CID 173311011

IUPAC2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-[methyl(2-phenylethyl)amino]-1,3-thiazolidin-4-one
SMILESCN(CCc1ccccc1)N1C(=O)CSC1=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C27H36N2O2S/c1-26(2,3)21-15-20(16-22(25(21)31)27(4,5)6)17-24-29(23(30)18-32-24)28(7)14-13-19-11-9-8-10-12-19/h8-12,15-17,31H,13-14,18H2,1-7H3
InChIKeyUDBNDDPDEZHNPC-UHFFFAOYSA-N
MW452.66 g/mol
LogP5.95
Rot. Bonds5

About 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-[methyl(2-phenylethyl)amino]-1,3-thiazolidin-4-one

2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-[methyl(2-phenylethyl)amino]-1,3-thiazolidin-4-one (PubChem CID 173311011) has the molecular formula C27H36N2O2S and a molecular weight of 452.66 g/mol. Its IUPAC name is 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-[methyl(2-phenylethyl)amino]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-[methyl(2-phenylethyl)amino]-1,3-thiazolidin-4-one
PubChem CID173311011
Molecular FormulaC27H36N2O2S
Molecular Weight452.66 g/mol
Exact Mass452.25
IUPAC Name2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-[methyl(2-phenylethyl)amino]-1,3-thiazolidin-4-one
SMILESCN(CCc1ccccc1)N1C(=O)CSC1=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C27H36N2O2S/c1-26(2,3)21-15-20(16-22(25(21)31)27(4,5)6)17-24-29(23(30)18-32-24)28(7)14-13-19-11-9-8-10-12-19/h8-12,15-17,31H,13-14,18H2,1-7H3
InChIKeyUDBNDDPDEZHNPC-UHFFFAOYSA-N
XLogP5.95
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.66
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-[methyl(2-phenylethyl)amino]-1,3-thiazolidin-4-one?
The IUPAC name of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-[methyl(2-phenylethyl)amino]-1,3-thiazolidin-4-one (CID 173311011) is 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-[methyl(2-phenylethyl)amino]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-[methyl(2-phenylethyl)amino]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-[methyl(2-phenylethyl)amino]-1,3-thiazolidin-4-one is CN(CCc1ccccc1)N1C(=O)CSC1=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-[methyl(2-phenylethyl)amino]-1,3-thiazolidin-4-one?
The InChIKey is UDBNDDPDEZHNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O2S/c1-26(2,3)21-15-20(16-22(25(21)31)27(4,5)6)17-24-29(23(30)18-32-24)28(7)14-13-19-11-9-8-10-12-19/h8-12,15-17,31H,13-14,18H2,1-7H3.
What are the key properties of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-[methyl(2-phenylethyl)amino]-1,3-thiazolidin-4-one?
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-[methyl(2-phenylethyl)amino]-1,3-thiazolidin-4-one has a molecular weight of 452.66 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-[methyl(2-phenylethyl)amino]-1,3-thiazolidin-4-one is sourced from PubChem (CID 173311011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).