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

C12H8ClNO4S — CID 9159452

IUPAC2-[2-(4-chlorophenoxy)acetyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(C(=O)COc2ccc(Cl)cc2)n1
InChIInChI=1S/C12H8ClNO4S/c13-7-1-3-8(4-2-7)18-5-10(15)11-14-9(6-19-11)12(16)17/h1-4,6H,5H2,(H,16,17)
InChIKeyRSIICWOZLZNPMH-UHFFFAOYSA-N
MW297.72 g/mol
LogP2.76
Rot. Bonds5

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

2-[2-(4-chlorophenoxy)acetyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 9159452) has the molecular formula C12H8ClNO4S and a molecular weight of 297.72 g/mol. Its IUPAC name is 2-[2-(4-chlorophenoxy)acetyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(4-chlorophenoxy)acetyl]-1,3-thiazole-4-carboxylic acid
PubChem CID9159452
Molecular FormulaC12H8ClNO4S
Molecular Weight297.72 g/mol
Exact Mass296.99
IUPAC Name2-[2-(4-chlorophenoxy)acetyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(C(=O)COc2ccc(Cl)cc2)n1
InChIInChI=1S/C12H8ClNO4S/c13-7-1-3-8(4-2-7)18-5-10(15)11-14-9(6-19-11)12(16)17/h1-4,6H,5H2,(H,16,17)
InChIKeyRSIICWOZLZNPMH-UHFFFAOYSA-N
XLogP2.76
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.72
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(2,5-dichlorophenoxy)acetyl]-1,3-thiazole-4-carboxylic acid
CID 9159363
2-[2-(4-methoxyphenoxy)acetyl]-1,3-thiazole-4-carboxylate
CID 9159295
2-[2-(4-methylphenoxy)acetyl]-1,3-thiazole-4-carboxylate
CID 9159253
2-[[4-(4-chlorophenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid
CID 11427951
bis(2-(4-chlorophenoxy)acetic acid);zinc
CID 11201418
2-[2-[2-(4-ethylphenoxy)acetyl]-1,3-thiazol-4-yl]acetic acid
CID 9159479
2-[2-[2-(4-chloro-3-methylphenoxy)acetyl]-1,3-thiazol-4-yl]acetic acid
CID 9159664
1-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]ethanone
CID 2744804
2-[(4-chlorophenoxy)methyl]-1-methylimidazole-4-carboxylic acid
CID 117187383
6-[(4-chlorophenoxy)methyl]pyridine-2-carboxylic acid
CID 106903207
methyl 2-[2-[4-(hexoxymethyl)phenoxy]acetyl]-1,3-thiazole-4-carboxylate
CID 118860408
2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 20992347

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenoxy)acetyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-(4-chlorophenoxy)acetyl]-1,3-thiazole-4-carboxylic acid (CID 9159452) is 2-[2-(4-chlorophenoxy)acetyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-(4-chlorophenoxy)acetyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-(4-chlorophenoxy)acetyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(C(=O)COc2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[2-(4-chlorophenoxy)acetyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is RSIICWOZLZNPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClNO4S/c13-7-1-3-8(4-2-7)18-5-10(15)11-14-9(6-19-11)12(16)17/h1-4,6H,5H2,(H,16,17).
What are the key properties of 2-[2-(4-chlorophenoxy)acetyl]-1,3-thiazole-4-carboxylic acid?
2-[2-(4-chlorophenoxy)acetyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 297.72 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenoxy)acetyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 9159452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).