2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid

C11H12BrNO4S — CID 2876278

IUPAC2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCOc1cc(C2NC(C(=O)O)CS2)cc(Br)c1O
InChIInChI=1S/C11H12BrNO4S/c1-17-8-3-5(2-6(12)9(8)14)10-13-7(4-18-10)11(15)16/h2-3,7,10,13-14H,4H2,1H3,(H,15,16)
InChIKeyRUKNBZPNGQHSJO-UHFFFAOYSA-N
MW334.19 g/mol
LogP1.95
Rot. Bonds3

About 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid

2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 2876278) has the molecular formula C11H12BrNO4S and a molecular weight of 334.19 g/mol. Its IUPAC name is 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID2876278
Molecular FormulaC11H12BrNO4S
Molecular Weight334.19 g/mol
Exact Mass332.97
IUPAC Name2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCOc1cc(C2NC(C(=O)O)CS2)cc(Br)c1O
InChIInChI=1S/C11H12BrNO4S/c1-17-8-3-5(2-6(12)9(8)14)10-13-7(4-18-10)11(15)16/h2-3,7,10,13-14H,4H2,1H3,(H,15,16)
InChIKeyRUKNBZPNGQHSJO-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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid (CID 2876278) is 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid is COc1cc(C2NC(C(=O)O)CS2)cc(Br)c1O.
What is the InChIKey of 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is RUKNBZPNGQHSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO4S/c1-17-8-3-5(2-6(12)9(8)14)10-13-7(4-18-10)11(15)16/h2-3,7,10,13-14H,4H2,1H3,(H,15,16).
What are the key properties of 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1,3-thiazolidine-4-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-(3-bromo-4-hydroxy-5-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 2876278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).