2-[2-[2-(4-chloro-3-methylphenoxy)acetyl]-1,3-thiazol-4-yl]acetic acid

C14H12ClNO4S — CID 9159664

IUPAC2-[2-[2-(4-chloro-3-methylphenoxy)acetyl]-1,3-thiazol-4-yl]acetic acid
SMILESCc1cc(OCC(=O)c2nc(CC(=O)O)cs2)ccc1Cl
InChIInChI=1S/C14H12ClNO4S/c1-8-4-10(2-3-11(8)15)20-6-12(17)14-16-9(7-21-14)5-13(18)19/h2-4,7H,5-6H2,1H3,(H,18,19)
InChIKeyHEJVMUZSEMYMEI-UHFFFAOYSA-N
MW325.77 g/mol
LogP2.99
Rot. Bonds6

About 2-[2-[2-(4-chloro-3-methylphenoxy)acetyl]-1,3-thiazol-4-yl]acetic acid

2-[2-[2-(4-chloro-3-methylphenoxy)acetyl]-1,3-thiazol-4-yl]acetic acid (PubChem CID 9159664) has the molecular formula C14H12ClNO4S and a molecular weight of 325.77 g/mol. Its IUPAC name is 2-[2-[2-(4-chloro-3-methylphenoxy)acetyl]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-(4-chloro-3-methylphenoxy)acetyl]-1,3-thiazol-4-yl]acetic acid
PubChem CID9159664
Molecular FormulaC14H12ClNO4S
Molecular Weight325.77 g/mol
Exact Mass325.02
IUPAC Name2-[2-[2-(4-chloro-3-methylphenoxy)acetyl]-1,3-thiazol-4-yl]acetic acid
SMILESCc1cc(OCC(=O)c2nc(CC(=O)O)cs2)ccc1Cl
InChIInChI=1S/C14H12ClNO4S/c1-8-4-10(2-3-11(8)15)20-6-12(17)14-16-9(7-21-14)5-13(18)19/h2-4,7H,5-6H2,1H3,(H,18,19)
InChIKeyHEJVMUZSEMYMEI-UHFFFAOYSA-N
XLogP2.99
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.77
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[2-(3,5-dimethylphenoxy)acetyl]-1,3-thiazol-4-yl]acetic acid
CID 9159485
2-[2-[2-(3,4-dimethylphenoxy)acetyl]-1,3-thiazol-4-yl]acetate
CID 9159506
2-[2-[2-(4-ethylphenoxy)acetyl]-1,3-thiazol-4-yl]acetic acid
CID 9159479
2-[2-[2-(4-chloro-3-methylphenoxy)ethylamino]-1,3-thiazol-4-yl]acetic acid
CID 9155942
2-[2-[2-(2,5-dimethylphenoxy)acetyl]-1,3-thiazol-4-yl]acetic acid
CID 9159498
2-[2-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]-1,3-thiazol-4-yl]acetate
CID 9159564
2-[2-(4-chloro-3-methylphenoxy)acetyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9159872
2-[2-[2-(2-ethoxyphenoxy)acetyl]-1,3-thiazol-4-yl]acetic acid
CID 9159640
2-[2-[2-(2-tert-butyl-4-methylphenoxy)acetyl]-1,3-thiazol-4-yl]acetic acid
CID 9159594
2-(4-chloro-3-methylphenoxy)-1-phenylethanone
CID 54035942
(2-acetamido-1,3-thiazol-4-yl)methyl 2-(4-chloro-3-methylphenoxy)acetate
CID 9404250
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-(4-chloro-3-methylphenoxy)acetate
CID 7846114

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-chloro-3-methylphenoxy)acetyl]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[2-(4-chloro-3-methylphenoxy)acetyl]-1,3-thiazol-4-yl]acetic acid (CID 9159664) is 2-[2-[2-(4-chloro-3-methylphenoxy)acetyl]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[2-(4-chloro-3-methylphenoxy)acetyl]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[2-(4-chloro-3-methylphenoxy)acetyl]-1,3-thiazol-4-yl]acetic acid is Cc1cc(OCC(=O)c2nc(CC(=O)O)cs2)ccc1Cl.
What is the InChIKey of 2-[2-[2-(4-chloro-3-methylphenoxy)acetyl]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is HEJVMUZSEMYMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO4S/c1-8-4-10(2-3-11(8)15)20-6-12(17)14-16-9(7-21-14)5-13(18)19/h2-4,7H,5-6H2,1H3,(H,18,19).
What are the key properties of 2-[2-[2-(4-chloro-3-methylphenoxy)acetyl]-1,3-thiazol-4-yl]acetic acid?
2-[2-[2-(4-chloro-3-methylphenoxy)acetyl]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 325.77 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-chloro-3-methylphenoxy)acetyl]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 9159664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).