2-[2-(4-chloro-3-methylphenoxy)acetyl]-4-methyl-1,3-thiazole-5-carboxylic acid

C14H12ClNO4S — CID 9159872

IUPAC2-[2-(4-chloro-3-methylphenoxy)acetyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1cc(OCC(=O)c2nc(C)c(C(=O)O)s2)ccc1Cl
InChIInChI=1S/C14H12ClNO4S/c1-7-5-9(3-4-10(7)15)20-6-11(17)13-16-8(2)12(21-13)14(18)19/h3-5H,6H2,1-2H3,(H,18,19)
InChIKeyCCLVHYRALUBQFZ-UHFFFAOYSA-N
MW325.77 g/mol
LogP3.37
Rot. Bonds5

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

2-[2-(4-chloro-3-methylphenoxy)acetyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 9159872) has the molecular formula C14H12ClNO4S and a molecular weight of 325.77 g/mol. Its IUPAC name is 2-[2-(4-chloro-3-methylphenoxy)acetyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(4-chloro-3-methylphenoxy)acetyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID9159872
Molecular FormulaC14H12ClNO4S
Molecular Weight325.77 g/mol
Exact Mass325.02
IUPAC Name2-[2-(4-chloro-3-methylphenoxy)acetyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1cc(OCC(=O)c2nc(C)c(C(=O)O)s2)ccc1Cl
InChIInChI=1S/C14H12ClNO4S/c1-7-5-9(3-4-10(7)15)20-6-11(17)13-16-8(2)12(21-13)14(18)19/h3-5H,6H2,1-2H3,(H,18,19)
InChIKeyCCLVHYRALUBQFZ-UHFFFAOYSA-N
XLogP3.37
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.77
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(4-bromophenoxy)acetyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9159838
2-[2-(4-chloro-3-methylphenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 4874788
2-[2-[2-(4-chloro-3-methylphenoxy)acetyl]-1,3-thiazol-4-yl]acetic acid
CID 9159664
2-(4-chloro-3-methylphenoxy)-1-phenylethanone
CID 54035942
2-(4-chloro-3-methylphenoxy)-1-(1H-pyrrol-2-yl)ethanone
CID 5124662
2-(4-chloro-3-methylphenoxy)-N'-[2-(4-chloro-3-methylphenoxy)acetyl]acetohydrazide
CID 3554706
ethyl 2-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 46741030
2-(4-chloro-3-methylphenoxy)-1-(2,5-dimethylphenyl)ethanone
CID 60625035
(4-chloro-3-methylphenyl) 2-(4-chloro-3-methylphenoxy)acetate
CID 700512
4-[2-(4-chloro-3-methylphenoxy)acetyl]oxybenzoic acid
CID 54854815
2-[3-(3,4-dimethylphenoxy)propyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82154135
2-(4-chloro-3-methylphenoxy)-N-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
CID 17012560

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloro-3-methylphenoxy)acetyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[2-(4-chloro-3-methylphenoxy)acetyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 9159872) is 2-[2-(4-chloro-3-methylphenoxy)acetyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-(4-chloro-3-methylphenoxy)acetyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[2-(4-chloro-3-methylphenoxy)acetyl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1cc(OCC(=O)c2nc(C)c(C(=O)O)s2)ccc1Cl.
What is the InChIKey of 2-[2-(4-chloro-3-methylphenoxy)acetyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is CCLVHYRALUBQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO4S/c1-7-5-9(3-4-10(7)15)20-6-11(17)13-16-8(2)12(21-13)14(18)19/h3-5H,6H2,1-2H3,(H,18,19).
What are the key properties of 2-[2-(4-chloro-3-methylphenoxy)acetyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[2-(4-chloro-3-methylphenoxy)acetyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 325.77 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chloro-3-methylphenoxy)acetyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 9159872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).