3-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylprop-2-enyl]-1,3-thiazolidin-4-one

C21H31NO2S — CID 139631281

IUPAC3-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylprop-2-enyl]-1,3-thiazolidin-4-one
SMILESC/C(=C\c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)CN1CSCC1=O
InChIInChI=1S/C21H31NO2S/c1-14(11-22-13-25-12-18(22)23)8-15-9-16(20(2,3)4)19(24)17(10-15)21(5,6)7/h8-10,24H,11-13H2,1-7H3/b14-8+
InChIKeyURRLSIMBTHTFSI-RIYZIHGNSA-N
MW361.55 g/mol
LogP4.92
Rot. Bonds3

About 3-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylprop-2-enyl]-1,3-thiazolidin-4-one

3-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylprop-2-enyl]-1,3-thiazolidin-4-one (PubChem CID 139631281) has the molecular formula C21H31NO2S and a molecular weight of 361.55 g/mol. Its IUPAC name is 3-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylprop-2-enyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylprop-2-enyl]-1,3-thiazolidin-4-one
PubChem CID139631281
Molecular FormulaC21H31NO2S
Molecular Weight361.55 g/mol
Exact Mass361.21
IUPAC Name3-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylprop-2-enyl]-1,3-thiazolidin-4-one
SMILESC/C(=C\c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)CN1CSCC1=O
InChIInChI=1S/C21H31NO2S/c1-14(11-22-13-25-12-18(22)23)8-15-9-16(20(2,3)4)19(24)17(10-15)21(5,6)7/h8-10,24H,11-13H2,1-7H3/b14-8+
InChIKeyURRLSIMBTHTFSI-RIYZIHGNSA-N
XLogP4.92
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.55
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylprop-2-enyl]-1,3-thiazolidin-4-one?
The IUPAC name of 3-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylprop-2-enyl]-1,3-thiazolidin-4-one (CID 139631281) is 3-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylprop-2-enyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylprop-2-enyl]-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylprop-2-enyl]-1,3-thiazolidin-4-one is C/C(=C\c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)CN1CSCC1=O.
What is the InChIKey of 3-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylprop-2-enyl]-1,3-thiazolidin-4-one?
The InChIKey is URRLSIMBTHTFSI-RIYZIHGNSA-N. The full InChI is InChI=1S/C21H31NO2S/c1-14(11-22-13-25-12-18(22)23)8-15-9-16(20(2,3)4)19(24)17(10-15)21(5,6)7/h8-10,24H,11-13H2,1-7H3/b14-8+.
What are the key properties of 3-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylprop-2-enyl]-1,3-thiazolidin-4-one?
3-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylprop-2-enyl]-1,3-thiazolidin-4-one has a molecular weight of 361.55 g/mol, XLogP of 4.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylprop-2-enyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 139631281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).