ethyl 2-(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)-1,3-thiazolidine-4-carboxylate

C14H17Br2NO4S — CID 59599788

IUPACethyl 2-(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)-1,3-thiazolidine-4-carboxylate
SMILESCCOC(=O)C1CSC(c2c(O)c(OCC)cc(Br)c2Br)N1
InChIInChI=1S/C14H17Br2NO4S/c1-3-20-9-5-7(15)11(16)10(12(9)18)13-17-8(6-22-13)14(19)21-4-2/h5,8,13,17-18H,3-4,6H2,1-2H3
InChIKeyMCDVEBMIILVHIK-UHFFFAOYSA-N
MW455.17 g/mol
LogP3.58
Rot. Bonds5

About ethyl 2-(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)-1,3-thiazolidine-4-carboxylate

ethyl 2-(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)-1,3-thiazolidine-4-carboxylate (PubChem CID 59599788) has the molecular formula C14H17Br2NO4S and a molecular weight of 455.17 g/mol. Its IUPAC name is ethyl 2-(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)-1,3-thiazolidine-4-carboxylate
PubChem CID59599788
Molecular FormulaC14H17Br2NO4S
Molecular Weight455.17 g/mol
Exact Mass452.92
IUPAC Nameethyl 2-(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)-1,3-thiazolidine-4-carboxylate
SMILESCCOC(=O)C1CSC(c2c(O)c(OCC)cc(Br)c2Br)N1
InChIInChI=1S/C14H17Br2NO4S/c1-3-20-9-5-7(15)11(16)10(12(9)18)13-17-8(6-22-13)14(19)21-4-2/h5,8,13,17-18H,3-4,6H2,1-2H3
InChIKeyMCDVEBMIILVHIK-UHFFFAOYSA-N
XLogP3.58
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.17
LogP ≤ 53.58
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-(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)-1,3-thiazolidine-4-carboxylate?
The IUPAC name of ethyl 2-(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)-1,3-thiazolidine-4-carboxylate (CID 59599788) is ethyl 2-(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for ethyl 2-(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for ethyl 2-(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)-1,3-thiazolidine-4-carboxylate is CCOC(=O)C1CSC(c2c(O)c(OCC)cc(Br)c2Br)N1.
What is the InChIKey of ethyl 2-(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)-1,3-thiazolidine-4-carboxylate?
The InChIKey is MCDVEBMIILVHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Br2NO4S/c1-3-20-9-5-7(15)11(16)10(12(9)18)13-17-8(6-22-13)14(19)21-4-2/h5,8,13,17-18H,3-4,6H2,1-2H3.
What are the key properties of ethyl 2-(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)-1,3-thiazolidine-4-carboxylate?
ethyl 2-(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)-1,3-thiazolidine-4-carboxylate has a molecular weight of 455.17 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 59599788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).