2-[2-(4-methylphenoxy)acetyl]-1,3-thiazole-4-carboxylate

C13H10NO4S- — CID 9159253

IUPAC2-[2-(4-methylphenoxy)acetyl]-1,3-thiazole-4-carboxylate
SMILESCc1ccc(OCC(=O)c2nc(C(=O)[O-])cs2)cc1
InChIInChI=1S/C13H11NO4S/c1-8-2-4-9(5-3-8)18-6-11(15)12-14-10(7-19-12)13(16)17/h2-5,7H,6H2,1H3,(H,16,17)/p-1
InChIKeyIHWRJSHXQRXWLP-UHFFFAOYSA-M
MW276.29 g/mol
LogP1.08
Rot. Bonds5

About 2-[2-(4-methylphenoxy)acetyl]-1,3-thiazole-4-carboxylate

2-[2-(4-methylphenoxy)acetyl]-1,3-thiazole-4-carboxylate (PubChem CID 9159253) has the molecular formula C13H10NO4S- and a molecular weight of 276.29 g/mol. Its IUPAC name is 2-[2-(4-methylphenoxy)acetyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name2-[2-(4-methylphenoxy)acetyl]-1,3-thiazole-4-carboxylate
PubChem CID9159253
Molecular FormulaC13H10NO4S-
Molecular Weight276.29 g/mol
Exact Mass276.03
IUPAC Name2-[2-(4-methylphenoxy)acetyl]-1,3-thiazole-4-carboxylate
SMILESCc1ccc(OCC(=O)c2nc(C(=O)[O-])cs2)cc1
InChIInChI=1S/C13H11NO4S/c1-8-2-4-9(5-3-8)18-6-11(15)12-14-10(7-19-12)13(16)17/h2-5,7H,6H2,1H3,(H,16,17)/p-1
InChIKeyIHWRJSHXQRXWLP-UHFFFAOYSA-M
XLogP1.08
TPSA79.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(4-methoxyphenoxy)acetyl]-1,3-thiazole-4-carboxylate
CID 9159295
2-[2-(4-chlorophenoxy)acetyl]-1,3-thiazole-4-carboxylic acid
CID 9159452
2-[2-(2-propan-2-ylphenoxy)acetyl]-1,3-thiazole-4-carboxylate
CID 9159320
2-[2-[2-(3,4-dimethylphenoxy)acetyl]-1,3-thiazol-4-yl]acetate
CID 9159506
lithium 2-(4-methylphenoxy)acetate
CID 19205665
2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 6933840
methyl 2-[2-[4-(hexoxymethyl)phenoxy]acetyl]-1,3-thiazole-4-carboxylate
CID 118860408
2-[2-[2-(4-ethylphenoxy)acetyl]-1,3-thiazol-4-yl]acetic acid
CID 9159479
2-[2-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]-1,3-thiazol-4-yl]acetate
CID 9159564
2-[2-[2-(3,5-dimethylphenoxy)acetyl]-1,3-thiazol-4-yl]acetic acid
CID 9159485
2-[4-[(E)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]ethenyl]phenoxy]acetate
CID 7812148
2-(4-methylphenoxy)-1-(5-methylthiophen-2-yl)ethanone
CID 43612207

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylphenoxy)acetyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of 2-[2-(4-methylphenoxy)acetyl]-1,3-thiazole-4-carboxylate (CID 9159253) is 2-[2-(4-methylphenoxy)acetyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for 2-[2-(4-methylphenoxy)acetyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for 2-[2-(4-methylphenoxy)acetyl]-1,3-thiazole-4-carboxylate is Cc1ccc(OCC(=O)c2nc(C(=O)[O-])cs2)cc1.
What is the InChIKey of 2-[2-(4-methylphenoxy)acetyl]-1,3-thiazole-4-carboxylate?
The InChIKey is IHWRJSHXQRXWLP-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H11NO4S/c1-8-2-4-9(5-3-8)18-6-11(15)12-14-10(7-19-12)13(16)17/h2-5,7H,6H2,1H3,(H,16,17)/p-1.
What are the key properties of 2-[2-(4-methylphenoxy)acetyl]-1,3-thiazole-4-carboxylate?
2-[2-(4-methylphenoxy)acetyl]-1,3-thiazole-4-carboxylate has a molecular weight of 276.29 g/mol, XLogP of 1.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenoxy)acetyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 9159253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).