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

C22H35NO3S — CID 174396726

IUPAC2-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(3-hydroxypropyl)-5-methyl-1,3-thiazolidine-4-carbaldehyde
SMILESCC1SC(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)N(CCCO)C1C=O
InChIInChI=1S/C22H35NO3S/c1-14-18(13-25)23(9-8-10-24)20(27-14)15-11-16(21(2,3)4)19(26)17(12-15)22(5,6)7/h11-14,18,20,24,26H,8-10H2,1-7H3
InChIKeyHIPDHZAFJUQYNB-UHFFFAOYSA-N
MW393.59 g/mol
LogP4.37
Rot. Bonds5

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

2-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(3-hydroxypropyl)-5-methyl-1,3-thiazolidine-4-carbaldehyde (PubChem CID 174396726) has the molecular formula C22H35NO3S and a molecular weight of 393.59 g/mol. Its IUPAC name is 2-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(3-hydroxypropyl)-5-methyl-1,3-thiazolidine-4-carbaldehyde.

Molecular Properties

Compound Name2-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(3-hydroxypropyl)-5-methyl-1,3-thiazolidine-4-carbaldehyde
PubChem CID174396726
Molecular FormulaC22H35NO3S
Molecular Weight393.59 g/mol
Exact Mass393.23
IUPAC Name2-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(3-hydroxypropyl)-5-methyl-1,3-thiazolidine-4-carbaldehyde
SMILESCC1SC(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)N(CCCO)C1C=O
InChIInChI=1S/C22H35NO3S/c1-14-18(13-25)23(9-8-10-24)20(27-14)15-11-16(21(2,3)4)19(26)17(12-15)22(5,6)7/h11-14,18,20,24,26H,8-10H2,1-7H3
InChIKeyHIPDHZAFJUQYNB-UHFFFAOYSA-N
XLogP4.37
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.59
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-bromopropyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazolidine-4-carbaldehyde
CID 174354255
2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-(3-hydroxypropyl)-1,3-thiazolidin-4-one
CID 10496167
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
5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 23526118
2-(3,5-ditert-butyl-4-hydroxyphenyl)-3-[3-(methylamino)propyl]-1,3-thiazolidin-4-one;hydrobromide
CID 19600894
bis(2,6-ditert-butylbenzene-1,4-diol);ethane-1,2-diol
CID 172795780
(2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-hydroxybutanoic acid
CID 6448189
ethyl 3-(3-bromopropyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-formyl-2-methyl-1,3-thiazolidine-5-carboxylate
CID 174369039
2,6-ditert-butyl-4-methylphenol;ethane-1,2-diol
CID 175362699
2,6-ditert-butyl-4-(2-hydroxyethylamino)phenol
CID 86228847
1-(3,5-ditert-butyl-4-hydroxyphenyl)-18-hydroxyoctadecan-1-one
CID 153384885
3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-octadecylpyrrolidine-2,5-dione
CID 14148376

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(3-hydroxypropyl)-5-methyl-1,3-thiazolidine-4-carbaldehyde?
The IUPAC name of 2-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(3-hydroxypropyl)-5-methyl-1,3-thiazolidine-4-carbaldehyde (CID 174396726) is 2-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(3-hydroxypropyl)-5-methyl-1,3-thiazolidine-4-carbaldehyde.
What is the SMILES notation for 2-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(3-hydroxypropyl)-5-methyl-1,3-thiazolidine-4-carbaldehyde?
The canonical SMILES for 2-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(3-hydroxypropyl)-5-methyl-1,3-thiazolidine-4-carbaldehyde is CC1SC(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)N(CCCO)C1C=O.
What is the InChIKey of 2-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(3-hydroxypropyl)-5-methyl-1,3-thiazolidine-4-carbaldehyde?
The InChIKey is HIPDHZAFJUQYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO3S/c1-14-18(13-25)23(9-8-10-24)20(27-14)15-11-16(21(2,3)4)19(26)17(12-15)22(5,6)7/h11-14,18,20,24,26H,8-10H2,1-7H3.
What are the key properties of 2-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(3-hydroxypropyl)-5-methyl-1,3-thiazolidine-4-carbaldehyde?
2-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(3-hydroxypropyl)-5-methyl-1,3-thiazolidine-4-carbaldehyde has a molecular weight of 393.59 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(3-hydroxypropyl)-5-methyl-1,3-thiazolidine-4-carbaldehyde is sourced from PubChem (CID 174396726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).