2-(3-bromophenoxy)ethyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate

C14H16BrNO4S — CID 55442847

IUPAC2-(3-bromophenoxy)ethyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
SMILESO=C(CCN1CCSC1=O)OCCOc1cccc(Br)c1
InChIInChI=1S/C14H16BrNO4S/c15-11-2-1-3-12(10-11)19-7-8-20-13(17)4-5-16-6-9-21-14(16)18/h1-3,10H,4-9H2
InChIKeyAGYMJEUFPGUGRP-UHFFFAOYSA-N
MW374.26 g/mol
LogP2.93
Rot. Bonds7

About 2-(3-bromophenoxy)ethyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate

2-(3-bromophenoxy)ethyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate (PubChem CID 55442847) has the molecular formula C14H16BrNO4S and a molecular weight of 374.26 g/mol. Its IUPAC name is 2-(3-bromophenoxy)ethyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate.

Molecular Properties

Compound Name2-(3-bromophenoxy)ethyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
PubChem CID55442847
Molecular FormulaC14H16BrNO4S
Molecular Weight374.26 g/mol
Exact Mass373.00
IUPAC Name2-(3-bromophenoxy)ethyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
SMILESO=C(CCN1CCSC1=O)OCCOc1cccc(Br)c1
InChIInChI=1S/C14H16BrNO4S/c15-11-2-1-3-12(10-11)19-7-8-20-13(17)4-5-16-6-9-21-14(16)18/h1-3,10H,4-9H2
InChIKeyAGYMJEUFPGUGRP-UHFFFAOYSA-N
XLogP2.93
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.26
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenoxy)ethyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate?
The IUPAC name of 2-(3-bromophenoxy)ethyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate (CID 55442847) is 2-(3-bromophenoxy)ethyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate.
What is the SMILES notation for 2-(3-bromophenoxy)ethyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate?
The canonical SMILES for 2-(3-bromophenoxy)ethyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate is O=C(CCN1CCSC1=O)OCCOc1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenoxy)ethyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate?
The InChIKey is AGYMJEUFPGUGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO4S/c15-11-2-1-3-12(10-11)19-7-8-20-13(17)4-5-16-6-9-21-14(16)18/h1-3,10H,4-9H2.
What are the key properties of 2-(3-bromophenoxy)ethyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate?
2-(3-bromophenoxy)ethyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate has a molecular weight of 374.26 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenoxy)ethyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate is sourced from PubChem (CID 55442847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).