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

C11H12BrNO4S — CID 53270150

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

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

2-(5-bromo-2-hydroxy-3-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 53270150) 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-4-carboxylic acid.

Molecular Properties

Compound Name2-(5-bromo-2-hydroxy-3-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID53270150
Molecular FormulaC11H12BrNO4S
Molecular Weight334.19 g/mol
Exact Mass332.97
IUPAC Name2-(5-bromo-2-hydroxy-3-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCOc1cc(Br)cc(C2NC(C(=O)O)CS2)c1O
InChIInChI=1S/C11H12BrNO4S/c1-17-8-3-5(12)2-6(9(8)14)10-13-7(4-18-10)11(15)16/h2-3,7,10,13-14H,4H2,1H3,(H,15,16)
InChIKeyJYCPRAFSYOAQHG-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'}

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Related Compounds

2-(5-bromo-3-chloro-2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 53270129
2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 19576217
(2S,4S)-2-(4-hydroxy-3-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 721363
(4R)-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 6610558
(2R,4S)-2-(3-hydroxy-4-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 854335
2-(2,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 2827730
(2S,4S)-2-(3-methoxy-4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 689537
(2S,4S)-2-(3-hydroxy-4-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 854334
2-(4-hydroxy-3-methoxy-5-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 5066152
(2R,4R)-2-(2,3-dihydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 686230
2-(3-bromo-5-ethoxy-4-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 46736084
2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 4037304

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-hydroxy-3-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-(5-bromo-2-hydroxy-3-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid (CID 53270150) is 2-(5-bromo-2-hydroxy-3-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-(5-bromo-2-hydroxy-3-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-(5-bromo-2-hydroxy-3-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid is COc1cc(Br)cc(C2NC(C(=O)O)CS2)c1O.
What is the InChIKey of 2-(5-bromo-2-hydroxy-3-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is JYCPRAFSYOAQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO4S/c1-17-8-3-5(12)2-6(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-(5-bromo-2-hydroxy-3-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
2-(5-bromo-2-hydroxy-3-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-(5-bromo-2-hydroxy-3-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 53270150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).