2-(3,5-ditert-butyl-4-hydroxyphenyl)-3-[3-(methylamino)propyl]-1,3-thiazolidin-4-one;hydrobromide

C21H35BrN2O2S — CID 19600894

IUPAC2-(3,5-ditert-butyl-4-hydroxyphenyl)-3-[3-(methylamino)propyl]-1,3-thiazolidin-4-one;hydrobromide
SMILESBr.CNCCCN1C(=O)CSC1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C21H34N2O2S.BrH/c1-20(2,3)15-11-14(12-16(18(15)25)21(4,5)6)19-23(10-8-9-22-7)17(24)13-26-19;/h11-12,19,22,25H,8-10,13H2,1-7H3;1H
InChIKeyOGSCEMPGOLHCLT-UHFFFAOYSA-N
MW459.49 g/mol
LogP4.75
Rot. Bonds5

About 2-(3,5-ditert-butyl-4-hydroxyphenyl)-3-[3-(methylamino)propyl]-1,3-thiazolidin-4-one;hydrobromide

2-(3,5-ditert-butyl-4-hydroxyphenyl)-3-[3-(methylamino)propyl]-1,3-thiazolidin-4-one;hydrobromide (PubChem CID 19600894) has the molecular formula C21H35BrN2O2S and a molecular weight of 459.49 g/mol. Its IUPAC name is 2-(3,5-ditert-butyl-4-hydroxyphenyl)-3-[3-(methylamino)propyl]-1,3-thiazolidin-4-one;hydrobromide.

Molecular Properties

Compound Name2-(3,5-ditert-butyl-4-hydroxyphenyl)-3-[3-(methylamino)propyl]-1,3-thiazolidin-4-one;hydrobromide
PubChem CID19600894
Molecular FormulaC21H35BrN2O2S
Molecular Weight459.49 g/mol
Exact Mass458.16
IUPAC Name2-(3,5-ditert-butyl-4-hydroxyphenyl)-3-[3-(methylamino)propyl]-1,3-thiazolidin-4-one;hydrobromide
SMILESBr.CNCCCN1C(=O)CSC1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C21H34N2O2S.BrH/c1-20(2,3)15-11-14(12-16(18(15)25)21(4,5)6)19-23(10-8-9-22-7)17(24)13-26-19;/h11-12,19,22,25H,8-10,13H2,1-7H3;1H
InChIKeyOGSCEMPGOLHCLT-UHFFFAOYSA-N
XLogP4.75
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3,5-ditert-butyl-4-hydroxyphenyl)-3-[3-(methylamino)propyl]-1,3-thiazolidin-4-one;hydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
3-[4-[2-(3H-1,2-benzodioxol-6-yloxy)ethyl-methylamino]butyl]-2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazolidin-4-one
CID 19600869
3-(3-chloropropyl)-2-(3,5-diethyl-4-hydroxyphenyl)-1,3-thiazolidin-4-one
CID 10663999
2-(3,4-dichlorophenyl)-3-[2-(methylamino)ethyl]-1,3-thiazolidin-4-one
CID 42795811
3-(5-hydroxy-4,4-dimethylpentyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidin-4-one
CID 3724582
methyl 6-[2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]hexanoate
CID 3806298
3-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propyl]-2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazolidin-4-one
CID 10076415
2-(4-aminophenyl)-3-[3-(butylamino)propyl]-1,3-thiazolidin-4-one;hydrochloride
CID 3031975
3-(3-bromopropyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazolidine-4-carbaldehyde
CID 174354255
N-[2-[2-(4-methylsulfanylphenyl)-4-oxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 3398219

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-ditert-butyl-4-hydroxyphenyl)-3-[3-(methylamino)propyl]-1,3-thiazolidin-4-one;hydrobromide?
The IUPAC name of 2-(3,5-ditert-butyl-4-hydroxyphenyl)-3-[3-(methylamino)propyl]-1,3-thiazolidin-4-one;hydrobromide (CID 19600894) is 2-(3,5-ditert-butyl-4-hydroxyphenyl)-3-[3-(methylamino)propyl]-1,3-thiazolidin-4-one;hydrobromide.
What is the SMILES notation for 2-(3,5-ditert-butyl-4-hydroxyphenyl)-3-[3-(methylamino)propyl]-1,3-thiazolidin-4-one;hydrobromide?
The canonical SMILES for 2-(3,5-ditert-butyl-4-hydroxyphenyl)-3-[3-(methylamino)propyl]-1,3-thiazolidin-4-one;hydrobromide is Br.CNCCCN1C(=O)CSC1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-(3,5-ditert-butyl-4-hydroxyphenyl)-3-[3-(methylamino)propyl]-1,3-thiazolidin-4-one;hydrobromide?
The InChIKey is OGSCEMPGOLHCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O2S.BrH/c1-20(2,3)15-11-14(12-16(18(15)25)21(4,5)6)19-23(10-8-9-22-7)17(24)13-26-19;/h11-12,19,22,25H,8-10,13H2,1-7H3;1H.
What are the key properties of 2-(3,5-ditert-butyl-4-hydroxyphenyl)-3-[3-(methylamino)propyl]-1,3-thiazolidin-4-one;hydrobromide?
2-(3,5-ditert-butyl-4-hydroxyphenyl)-3-[3-(methylamino)propyl]-1,3-thiazolidin-4-one;hydrobromide has a molecular weight of 459.49 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-ditert-butyl-4-hydroxyphenyl)-3-[3-(methylamino)propyl]-1,3-thiazolidin-4-one;hydrobromide is sourced from PubChem (CID 19600894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).