3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-(3,4-dihydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid

C25H33NO5S — CID 3627217

IUPAC3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-(3,4-dihydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)(C)c1cc(CN2C(C(=O)O)CSC2c2ccc(O)c(O)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C25H33NO5S/c1-24(2,3)16-9-14(10-17(21(16)29)25(4,5)6)12-26-18(23(30)31)13-32-22(26)15-7-8-19(27)20(28)11-15/h7-11,18,22,27-29H,12-13H2,1-6H3,(H,30,31)
InChIKeyVYWYNGGIYUIXOQ-UHFFFAOYSA-N
MW459.61 g/mol
LogP5.10
Rot. Bonds4

About 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-(3,4-dihydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid

3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-(3,4-dihydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 3627217) has the molecular formula C25H33NO5S and a molecular weight of 459.61 g/mol. Its IUPAC name is 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-(3,4-dihydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-(3,4-dihydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID3627217
Molecular FormulaC25H33NO5S
Molecular Weight459.61 g/mol
Exact Mass459.21
IUPAC Name3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-(3,4-dihydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)(C)c1cc(CN2C(C(=O)O)CSC2c2ccc(O)c(O)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C25H33NO5S/c1-24(2,3)16-9-14(10-17(21(16)29)25(4,5)6)12-26-18(23(30)31)13-32-22(26)15-7-8-19(27)20(28)11-15/h7-11,18,22,27-29H,12-13H2,1-6H3,(H,30,31)
InChIKeyVYWYNGGIYUIXOQ-UHFFFAOYSA-N
XLogP5.10
TPSA101.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.61
LogP ≤ 55.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-(3,4-dihydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-(3,4-dihydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid (CID 3627217) is 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-(3,4-dihydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-(3,4-dihydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-(3,4-dihydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid is CC(C)(C)c1cc(CN2C(C(=O)O)CSC2c2ccc(O)c(O)c2)cc(C(C)(C)C)c1O.
What is the InChIKey of 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-(3,4-dihydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is VYWYNGGIYUIXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO5S/c1-24(2,3)16-9-14(10-17(21(16)29)25(4,5)6)12-26-18(23(30)31)13-32-22(26)15-7-8-19(27)20(28)11-15/h7-11,18,22,27-29H,12-13H2,1-6H3,(H,30,31).
What are the key properties of 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-(3,4-dihydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-(3,4-dihydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 459.61 g/mol, XLogP of 5.10, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-(3,4-dihydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 3627217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).