ethyl 3-(3-bromopropyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-formyl-2-methyl-1,3-thiazolidine-5-carboxylate

C25H38BrNO4S — CID 174369039

About ethyl 3-(3-bromopropyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-formyl-2-methyl-1,3-thiazolidine-5-carboxylate

ethyl 3-(3-bromopropyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-formyl-2-methyl-1,3-thiazolidine-5-carboxylate (PubChem CID 174369039) has the molecular formula C25H38BrNO4S and a molecular weight of 528.55 g/mol. Its IUPAC name is ethyl 3-(3-bromopropyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-formyl-2-methyl-1,3-thiazolidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-(3-bromopropyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-formyl-2-methyl-1,3-thiazolidine-5-carboxylate
• PubChem CID: 174369039
• Molecular Formula: C25H38BrNO4S
• Molecular Weight: 528.55 g/mol
• Exact Mass: 527.17
• IUPAC Name: ethyl 3-(3-bromopropyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-formyl-2-methyl-1,3-thiazolidine-5-carboxylate
• SMILES: CCOC(=O)C1SC(C)(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)N(CCCBr)C1C=O
• InChI: InChI=1S/C25H38BrNO4S/c1-9-31-22(30)21-19(15-28)27(12-10-11-26)25(8,32-21)16-13-17(23(2,3)4)20(29)18(14-16)24(5,6)7/h13-15,19,21,29H,9-12H2,1-8H3
• InChIKey: CUILDIQSHCHSEN-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.55
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-bromopropyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-formyl-2-methyl-1,3-thiazolidine-5-carboxylate?

The IUPAC name of ethyl 3-(3-bromopropyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-formyl-2-methyl-1,3-thiazolidine-5-carboxylate (CID 174369039) is ethyl 3-(3-bromopropyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-formyl-2-methyl-1,3-thiazolidine-5-carboxylate.

What is the SMILES notation for ethyl 3-(3-bromopropyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-formyl-2-methyl-1,3-thiazolidine-5-carboxylate?

The canonical SMILES for ethyl 3-(3-bromopropyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-formyl-2-methyl-1,3-thiazolidine-5-carboxylate is CCOC(=O)C1SC(C)(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)N(CCCBr)C1C=O.

What is the InChIKey of ethyl 3-(3-bromopropyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-formyl-2-methyl-1,3-thiazolidine-5-carboxylate?

The InChIKey is CUILDIQSHCHSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38BrNO4S/c1-9-31-22(30)21-19(15-28)27(12-10-11-26)25(8,32-21)16-13-17(23(2,3)4)20(29)18(14-16)24(5,6)7/h13-15,19,21,29H,9-12H2,1-8H3.

What are the key properties of ethyl 3-(3-bromopropyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-formyl-2-methyl-1,3-thiazolidine-5-carboxylate?

ethyl 3-(3-bromopropyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-formyl-2-methyl-1,3-thiazolidine-5-carboxylate has a molecular weight of 528.55 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-(3-bromopropyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)-4-formyl-2-methyl-1,3-thiazolidine-5-carboxylate is sourced from PubChem (CID 174369039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).