2-[2-(2,5-dichlorophenoxy)acetyl]-1,3-thiazole-4-carboxylic acid

C12H7Cl2NO4S — CID 9159363

IUPAC2-[2-(2,5-dichlorophenoxy)acetyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(C(=O)COc2cc(Cl)ccc2Cl)n1
InChIInChI=1S/C12H7Cl2NO4S/c13-6-1-2-7(14)10(3-6)19-4-9(16)11-15-8(5-20-11)12(17)18/h1-3,5H,4H2,(H,17,18)
InChIKeyPRCKXHLKUFOSBP-UHFFFAOYSA-N
MW332.16 g/mol
LogP3.41
Rot. Bonds5

About 2-[2-(2,5-dichlorophenoxy)acetyl]-1,3-thiazole-4-carboxylic acid

2-[2-(2,5-dichlorophenoxy)acetyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 9159363) has the molecular formula C12H7Cl2NO4S and a molecular weight of 332.16 g/mol. Its IUPAC name is 2-[2-(2,5-dichlorophenoxy)acetyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2,5-dichlorophenoxy)acetyl]-1,3-thiazole-4-carboxylic acid
PubChem CID9159363
Molecular FormulaC12H7Cl2NO4S
Molecular Weight332.16 g/mol
Exact Mass330.95
IUPAC Name2-[2-(2,5-dichlorophenoxy)acetyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(C(=O)COc2cc(Cl)ccc2Cl)n1
InChIInChI=1S/C12H7Cl2NO4S/c13-6-1-2-7(14)10(3-6)19-4-9(16)11-15-8(5-20-11)12(17)18/h1-3,5H,4H2,(H,17,18)
InChIKeyPRCKXHLKUFOSBP-UHFFFAOYSA-N
XLogP3.41
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.16
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dichlorophenoxy)acetyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-(2,5-dichlorophenoxy)acetyl]-1,3-thiazole-4-carboxylic acid (CID 9159363) is 2-[2-(2,5-dichlorophenoxy)acetyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-(2,5-dichlorophenoxy)acetyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-(2,5-dichlorophenoxy)acetyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(C(=O)COc2cc(Cl)ccc2Cl)n1.
What is the InChIKey of 2-[2-(2,5-dichlorophenoxy)acetyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is PRCKXHLKUFOSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2NO4S/c13-6-1-2-7(14)10(3-6)19-4-9(16)11-15-8(5-20-11)12(17)18/h1-3,5H,4H2,(H,17,18).
What are the key properties of 2-[2-(2,5-dichlorophenoxy)acetyl]-1,3-thiazole-4-carboxylic acid?
2-[2-(2,5-dichlorophenoxy)acetyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 332.16 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dichlorophenoxy)acetyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 9159363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).