ethyl 2-(5-bromo-2-hydroxy-3-methoxyphenyl)-1,3-thiazolidine-5-carboxylate

C13H16BrNO4S — CID 25161119

IUPACethyl 2-(5-bromo-2-hydroxy-3-methoxyphenyl)-1,3-thiazolidine-5-carboxylate
SMILESCCOC(=O)C1CNC(c2cc(Br)cc(OC)c2O)S1
InChIInChI=1S/C13H16BrNO4S/c1-3-19-13(17)10-6-15-12(20-10)8-4-7(14)5-9(18-2)11(8)16/h4-5,10,12,15-16H,3,6H2,1-2H3
InChIKeyCMEGUYPXYPDAGH-UHFFFAOYSA-N
MW362.25 g/mol
LogP2.43
Rot. Bonds4

About ethyl 2-(5-bromo-2-hydroxy-3-methoxyphenyl)-1,3-thiazolidine-5-carboxylate

ethyl 2-(5-bromo-2-hydroxy-3-methoxyphenyl)-1,3-thiazolidine-5-carboxylate (PubChem CID 25161119) has the molecular formula C13H16BrNO4S and a molecular weight of 362.25 g/mol. Its IUPAC name is ethyl 2-(5-bromo-2-hydroxy-3-methoxyphenyl)-1,3-thiazolidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(5-bromo-2-hydroxy-3-methoxyphenyl)-1,3-thiazolidine-5-carboxylate
PubChem CID25161119
Molecular FormulaC13H16BrNO4S
Molecular Weight362.25 g/mol
Exact Mass361.00
IUPAC Nameethyl 2-(5-bromo-2-hydroxy-3-methoxyphenyl)-1,3-thiazolidine-5-carboxylate
SMILESCCOC(=O)C1CNC(c2cc(Br)cc(OC)c2O)S1
InChIInChI=1S/C13H16BrNO4S/c1-3-19-13(17)10-6-15-12(20-10)8-4-7(14)5-9(18-2)11(8)16/h4-5,10,12,15-16H,3,6H2,1-2H3
InChIKeyCMEGUYPXYPDAGH-UHFFFAOYSA-N
XLogP2.43
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-bromo-2-hydroxy-3-methoxyphenyl)-1,3-thiazolidine-5-carboxylate?
The IUPAC name of ethyl 2-(5-bromo-2-hydroxy-3-methoxyphenyl)-1,3-thiazolidine-5-carboxylate (CID 25161119) is ethyl 2-(5-bromo-2-hydroxy-3-methoxyphenyl)-1,3-thiazolidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(5-bromo-2-hydroxy-3-methoxyphenyl)-1,3-thiazolidine-5-carboxylate?
The canonical SMILES for ethyl 2-(5-bromo-2-hydroxy-3-methoxyphenyl)-1,3-thiazolidine-5-carboxylate is CCOC(=O)C1CNC(c2cc(Br)cc(OC)c2O)S1.
What is the InChIKey of ethyl 2-(5-bromo-2-hydroxy-3-methoxyphenyl)-1,3-thiazolidine-5-carboxylate?
The InChIKey is CMEGUYPXYPDAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4S/c1-3-19-13(17)10-6-15-12(20-10)8-4-7(14)5-9(18-2)11(8)16/h4-5,10,12,15-16H,3,6H2,1-2H3.
What are the key properties of ethyl 2-(5-bromo-2-hydroxy-3-methoxyphenyl)-1,3-thiazolidine-5-carboxylate?
ethyl 2-(5-bromo-2-hydroxy-3-methoxyphenyl)-1,3-thiazolidine-5-carboxylate has a molecular weight of 362.25 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-bromo-2-hydroxy-3-methoxyphenyl)-1,3-thiazolidine-5-carboxylate is sourced from PubChem (CID 25161119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).