2-(5-bromo-2-hydroxy-3-methoxyphenyl)-1,3-thiazolidine-5-carboxylic acid

C11H12BrNO4S — CID 59599900

IUPAC2-(5-bromo-2-hydroxy-3-methoxyphenyl)-1,3-thiazolidine-5-carboxylic acid
SMILESCOc1cc(Br)cc(C2NCC(C(=O)O)S2)c1O
InChIInChI=1S/C11H12BrNO4S/c1-17-7-3-5(12)2-6(9(7)14)10-13-4-8(18-10)11(15)16/h2-3,8,10,13-14H,4H2,1H3,(H,15,16)
InChIKeyPAZDIYSQBDEGKJ-UHFFFAOYSA-N
MW334.19 g/mol
LogP1.95
Rot. Bonds3

About 2-(5-bromo-2-hydroxy-3-methoxyphenyl)-1,3-thiazolidine-5-carboxylic acid

2-(5-bromo-2-hydroxy-3-methoxyphenyl)-1,3-thiazolidine-5-carboxylic acid (PubChem CID 59599900) has the molecular formula C11H12BrNO4S and a molecular weight of 334.19 g/mol. Its IUPAC name is 2-(5-bromo-2-hydroxy-3-methoxyphenyl)-1,3-thiazolidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(5-bromo-2-hydroxy-3-methoxyphenyl)-1,3-thiazolidine-5-carboxylic acid
PubChem CID59599900
Molecular FormulaC11H12BrNO4S
Molecular Weight334.19 g/mol
Exact Mass332.97
IUPAC Name2-(5-bromo-2-hydroxy-3-methoxyphenyl)-1,3-thiazolidine-5-carboxylic acid
SMILESCOc1cc(Br)cc(C2NCC(C(=O)O)S2)c1O
InChIInChI=1S/C11H12BrNO4S/c1-17-7-3-5(12)2-6(9(7)14)10-13-4-8(18-10)11(15)16/h2-3,8,10,13-14H,4H2,1H3,(H,15,16)
InChIKeyPAZDIYSQBDEGKJ-UHFFFAOYSA-N
XLogP1.95
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.19
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(5-bromo-2-hydroxy-3-methoxyphenyl)-1,3-thiazolidine-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-hydroxy-3-methoxyphenyl)-1,3-thiazolidine-5-carboxylic acid?
The IUPAC name of 2-(5-bromo-2-hydroxy-3-methoxyphenyl)-1,3-thiazolidine-5-carboxylic acid (CID 59599900) is 2-(5-bromo-2-hydroxy-3-methoxyphenyl)-1,3-thiazolidine-5-carboxylic acid.
What is the SMILES notation for 2-(5-bromo-2-hydroxy-3-methoxyphenyl)-1,3-thiazolidine-5-carboxylic acid?
The canonical SMILES for 2-(5-bromo-2-hydroxy-3-methoxyphenyl)-1,3-thiazolidine-5-carboxylic acid is COc1cc(Br)cc(C2NCC(C(=O)O)S2)c1O.
What is the InChIKey of 2-(5-bromo-2-hydroxy-3-methoxyphenyl)-1,3-thiazolidine-5-carboxylic acid?
The InChIKey is PAZDIYSQBDEGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO4S/c1-17-7-3-5(12)2-6(9(7)14)10-13-4-8(18-10)11(15)16/h2-3,8,10,13-14H,4H2,1H3,(H,15,16).
What are the key properties of 2-(5-bromo-2-hydroxy-3-methoxyphenyl)-1,3-thiazolidine-5-carboxylic acid?
2-(5-bromo-2-hydroxy-3-methoxyphenyl)-1,3-thiazolidine-5-carboxylic acid has a molecular weight of 334.19 g/mol, XLogP of 1.95, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-hydroxy-3-methoxyphenyl)-1,3-thiazolidine-5-carboxylic acid is sourced from PubChem (CID 59599900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).