2-(5-bromo-3-chloro-2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid

C10H9BrClNO3S — CID 53270129

IUPAC2-(5-bromo-3-chloro-2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSC(c2cc(Br)cc(Cl)c2O)N1
InChIInChI=1S/C10H9BrClNO3S/c11-4-1-5(8(14)6(12)2-4)9-13-7(3-17-9)10(15)16/h1-2,7,9,13-14H,3H2,(H,15,16)
InChIKeyLGUVYCRESOOTDW-UHFFFAOYSA-N
MW338.61 g/mol
LogP2.60
Rot. Bonds2

About 2-(5-bromo-3-chloro-2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid

2-(5-bromo-3-chloro-2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 53270129) has the molecular formula C10H9BrClNO3S and a molecular weight of 338.61 g/mol. Its IUPAC name is 2-(5-bromo-3-chloro-2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(5-bromo-3-chloro-2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID53270129
Molecular FormulaC10H9BrClNO3S
Molecular Weight338.61 g/mol
Exact Mass336.92
IUPAC Name2-(5-bromo-3-chloro-2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSC(c2cc(Br)cc(Cl)c2O)N1
InChIInChI=1S/C10H9BrClNO3S/c11-4-1-5(8(14)6(12)2-4)9-13-7(3-17-9)10(15)16/h1-2,7,9,13-14H,3H2,(H,15,16)
InChIKeyLGUVYCRESOOTDW-UHFFFAOYSA-N
XLogP2.60
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.61
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(5-bromo-3-chloro-2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-(5-bromo-3-chloro-2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid (CID 53270129) is 2-(5-bromo-3-chloro-2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-(5-bromo-3-chloro-2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-(5-bromo-3-chloro-2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid is O=C(O)C1CSC(c2cc(Br)cc(Cl)c2O)N1.
What is the InChIKey of 2-(5-bromo-3-chloro-2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is LGUVYCRESOOTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrClNO3S/c11-4-1-5(8(14)6(12)2-4)9-13-7(3-17-9)10(15)16/h1-2,7,9,13-14H,3H2,(H,15,16).
What are the key properties of 2-(5-bromo-3-chloro-2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
2-(5-bromo-3-chloro-2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 338.61 g/mol, XLogP of 2.60, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-chloro-2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 53270129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).