3-(3-bromopropyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazolidine-4-carbaldehyde

C21H32BrNO2S — CID 174354255

IUPAC3-(3-bromopropyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazolidine-4-carbaldehyde
SMILESCC(C)(C)c1cc(C2SCC(C=O)N2CCCBr)cc(C(C)(C)C)c1O
InChIInChI=1S/C21H32BrNO2S/c1-20(2,3)16-10-14(11-17(18(16)25)21(4,5)6)19-23(9-7-8-22)15(12-24)13-26-19/h10-12,15,19,25H,7-9,13H2,1-6H3
InChIKeyZVSNGGGICKCZDV-UHFFFAOYSA-N
MW442.46 g/mol
LogP5.39
Rot. Bonds5

About 3-(3-bromopropyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazolidine-4-carbaldehyde

3-(3-bromopropyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazolidine-4-carbaldehyde (PubChem CID 174354255) has the molecular formula C21H32BrNO2S and a molecular weight of 442.46 g/mol. Its IUPAC name is 3-(3-bromopropyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazolidine-4-carbaldehyde.

Molecular Properties

Compound Name3-(3-bromopropyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazolidine-4-carbaldehyde
PubChem CID174354255
Molecular FormulaC21H32BrNO2S
Molecular Weight442.46 g/mol
Exact Mass441.13
IUPAC Name3-(3-bromopropyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazolidine-4-carbaldehyde
SMILESCC(C)(C)c1cc(C2SCC(C=O)N2CCCBr)cc(C(C)(C)C)c1O
InChIInChI=1S/C21H32BrNO2S/c1-20(2,3)16-10-14(11-17(18(16)25)21(4,5)6)19-23(9-7-8-22)15(12-24)13-26-19/h10-12,15,19,25H,7-9,13H2,1-6H3
InChIKeyZVSNGGGICKCZDV-UHFFFAOYSA-N
XLogP5.39
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.46
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(3-hydroxypropyl)-5-methyl-1,3-thiazolidine-4-carbaldehyde
CID 174396726
2-(3,5-ditert-butyl-4-hydroxyphenyl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]ethyl]-1,3-thiazolidin-4-one
CID 4018828
3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-(3,4-dihydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 3627217
2-(3,5-ditert-butyl-4-hydroxyphenyl)-3-[3-(methylamino)propyl]-1,3-thiazolidin-4-one;hydrobromide
CID 19600894
2-(3-chlorophenyl)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3-thiazolidine-4-carboxylic acid
CID 4308785
ethyl 3-(3-bromopropyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-formyl-2-methyl-1,3-thiazolidine-5-carboxylate
CID 174369039
2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-(3-hydroxypropyl)-1,3-thiazolidin-4-one
CID 10496167
2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-(3-chloropropyl)-1,3-thiazolidin-4-one
CID 10664972
(2R,4R)-2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 40608011
5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-methyl-1,3-thiazolidin-4-one
CID 15229915
(2S)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-octadecylpyrrolidine-2-carboxylic acid
CID 87556226
4-[(2S)-azetidin-2-yl]-2,6-ditert-butylphenol
CID 171196611

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromopropyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazolidine-4-carbaldehyde?
The IUPAC name of 3-(3-bromopropyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazolidine-4-carbaldehyde (CID 174354255) is 3-(3-bromopropyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazolidine-4-carbaldehyde.
What is the SMILES notation for 3-(3-bromopropyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazolidine-4-carbaldehyde?
The canonical SMILES for 3-(3-bromopropyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazolidine-4-carbaldehyde is CC(C)(C)c1cc(C2SCC(C=O)N2CCCBr)cc(C(C)(C)C)c1O.
What is the InChIKey of 3-(3-bromopropyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazolidine-4-carbaldehyde?
The InChIKey is ZVSNGGGICKCZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32BrNO2S/c1-20(2,3)16-10-14(11-17(18(16)25)21(4,5)6)19-23(9-7-8-22)15(12-24)13-26-19/h10-12,15,19,25H,7-9,13H2,1-6H3.
What are the key properties of 3-(3-bromopropyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazolidine-4-carbaldehyde?
3-(3-bromopropyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazolidine-4-carbaldehyde has a molecular weight of 442.46 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromopropyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazolidine-4-carbaldehyde is sourced from PubChem (CID 174354255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).