2-(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid

C12H13Br2NO4S — CID 59599826

IUPAC2-(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCCOc1cc(Br)c(Br)c(C2NC(C(=O)O)CS2)c1O
InChIInChI=1S/C12H13Br2NO4S/c1-2-19-7-3-5(13)9(14)8(10(7)16)11-15-6(4-20-11)12(17)18/h3,6,11,15-16H,2,4H2,1H3,(H,17,18)
InChIKeyDHIWIOZWSSQJPE-UHFFFAOYSA-N
MW427.11 g/mol
LogP3.10
Rot. Bonds4

About 2-(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid

2-(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 59599826) has the molecular formula C12H13Br2NO4S and a molecular weight of 427.11 g/mol. Its IUPAC name is 2-(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID59599826
Molecular FormulaC12H13Br2NO4S
Molecular Weight427.11 g/mol
Exact Mass424.89
IUPAC Name2-(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCCOc1cc(Br)c(Br)c(C2NC(C(=O)O)CS2)c1O
InChIInChI=1S/C12H13Br2NO4S/c1-2-19-7-3-5(13)9(14)8(10(7)16)11-15-6(4-20-11)12(17)18/h3,6,11,15-16H,2,4H2,1H3,(H,17,18)
InChIKeyDHIWIOZWSSQJPE-UHFFFAOYSA-N
XLogP3.10
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.11
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 2-(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid (CID 59599826) is 2-(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid is CCOc1cc(Br)c(Br)c(C2NC(C(=O)O)CS2)c1O.
What is the InChIKey of 2-(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is DHIWIOZWSSQJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2NO4S/c1-2-19-7-3-5(13)9(14)8(10(7)16)11-15-6(4-20-11)12(17)18/h3,6,11,15-16H,2,4H2,1H3,(H,17,18).
What are the key properties of 2-(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
2-(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 427.11 g/mol, XLogP of 3.10, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 59599826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).