4-[(3-acetamidophenoxy)methyl]-1,3-thiazole-2-carboxylic acid

C13H12N2O4S — CID 43664317

IUPAC4-[(3-acetamidophenoxy)methyl]-1,3-thiazole-2-carboxylic acid
SMILESCC(=O)Nc1cccc(OCc2csc(C(=O)O)n2)c1
InChIInChI=1S/C13H12N2O4S/c1-8(16)14-9-3-2-4-11(5-9)19-6-10-7-20-12(15-10)13(17)18/h2-5,7H,6H2,1H3,(H,14,16)(H,17,18)
InChIKeyVFIKUFFXEALHBD-UHFFFAOYSA-N
MW292.32 g/mol
LogP2.38
Rot. Bonds5

About 4-[(3-acetamidophenoxy)methyl]-1,3-thiazole-2-carboxylic acid

4-[(3-acetamidophenoxy)methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 43664317) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is 4-[(3-acetamidophenoxy)methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(3-acetamidophenoxy)methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID43664317
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC Name4-[(3-acetamidophenoxy)methyl]-1,3-thiazole-2-carboxylic acid
SMILESCC(=O)Nc1cccc(OCc2csc(C(=O)O)n2)c1
InChIInChI=1S/C13H12N2O4S/c1-8(16)14-9-3-2-4-11(5-9)19-6-10-7-20-12(15-10)13(17)18/h2-5,7H,6H2,1H3,(H,14,16)(H,17,18)
InChIKeyVFIKUFFXEALHBD-UHFFFAOYSA-N
XLogP2.38
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3-methylsulfonylphenoxy)methyl]-1,3-thiazole-2-carboxylic acid
CID 43806800
N-[3-(1,2-oxazol-3-ylmethoxy)phenyl]acetamide
CID 26435226
4-[(3-acetamidophenoxy)methyl]benzoic acid
CID 28829525
4-[(3,5-difluorophenoxy)methyl]-1,3-thiazole-2-carboxylic acid
CID 62785193
4-[(4-bromo-3-fluorophenoxy)methyl]-1,3-thiazole-2-carboxylic acid
CID 65203970
4-[[(3-ethoxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103240021
4-[(3-iodophenoxy)methyl]-1,3-thiazole-2-carbohydrazide
CID 55213802
(E)-N-(3-methoxyphenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 16590331
N-[3-(1,3-benzothiazol-2-ylmethoxy)phenyl]acetamide
CID 7698043
N-[3-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]acetamide
CID 20874240
4-[(5-fluoro-2-methylphenoxy)methyl]-1,3-thiazole-2-carboxylic acid
CID 102980015
4-[(4-methoxy-3-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid
CID 103201513

Frequently Asked Questions

What is the IUPAC name of 4-[(3-acetamidophenoxy)methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[(3-acetamidophenoxy)methyl]-1,3-thiazole-2-carboxylic acid (CID 43664317) is 4-[(3-acetamidophenoxy)methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[(3-acetamidophenoxy)methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[(3-acetamidophenoxy)methyl]-1,3-thiazole-2-carboxylic acid is CC(=O)Nc1cccc(OCc2csc(C(=O)O)n2)c1.
What is the InChIKey of 4-[(3-acetamidophenoxy)methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is VFIKUFFXEALHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S/c1-8(16)14-9-3-2-4-11(5-9)19-6-10-7-20-12(15-10)13(17)18/h2-5,7H,6H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 4-[(3-acetamidophenoxy)methyl]-1,3-thiazole-2-carboxylic acid?
4-[(3-acetamidophenoxy)methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 292.32 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-acetamidophenoxy)methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 43664317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).