3-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-5-yl]propanoic acid

C13H12ClNO3S — CID 82423076

IUPAC3-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-5-yl]propanoic acid
SMILESO=C(O)CCc1cnc(COc2ccc(Cl)cc2)s1
InChIInChI=1S/C13H12ClNO3S/c14-9-1-3-10(4-2-9)18-8-12-15-7-11(19-12)5-6-13(16)17/h1-4,7H,5-6,8H2,(H,16,17)
InChIKeyNPVGBCPCMHYPGI-UHFFFAOYSA-N
MW297.76 g/mol
LogP3.39
Rot. Bonds6

About 3-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-5-yl]propanoic acid

3-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-5-yl]propanoic acid (PubChem CID 82423076) has the molecular formula C13H12ClNO3S and a molecular weight of 297.76 g/mol. Its IUPAC name is 3-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-5-yl]propanoic acid
PubChem CID82423076
Molecular FormulaC13H12ClNO3S
Molecular Weight297.76 g/mol
Exact Mass297.02
IUPAC Name3-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-5-yl]propanoic acid
SMILESO=C(O)CCc1cnc(COc2ccc(Cl)cc2)s1
InChIInChI=1S/C13H12ClNO3S/c14-9-1-3-10(4-2-9)18-8-12-15-7-11(19-12)5-6-13(16)17/h1-4,7H,5-6,8H2,(H,16,17)
InChIKeyNPVGBCPCMHYPGI-UHFFFAOYSA-N
XLogP3.39
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.76
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-5-yl]propanoic acid
CID 82423049
[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-5-yl]methanol
CID 82190969
3-[2-[(2-fluorophenoxy)methyl]-1,3-thiazol-5-yl]propanoic acid
CID 82423026
3-[2-[(2,4-dimethylphenoxy)methyl]-1,3-thiazol-5-yl]propanoic acid
CID 82422936
3-[2-(fluoromethyl)-1,3-thiazol-5-yl]propanoic acid
CID 84771017
2-[2-(phenoxymethyl)-1,3-thiazol-5-yl]ethanamine
CID 94686224
2-[2-[(4-bromophenoxy)methyl]-1,3-thiazol-5-yl]ethanamine
CID 94721333
5-[(4-chlorophenoxy)methyl]thiophene-2-carboxylic acid
CID 19620512
2,5-bis(phenoxymethyl)-1,3-thiazole
CID 90704535
2-[(4-chlorophenoxy)methyl]-1,3-thiazole-5-carbonitrile
CID 82423065
N-[(5-benzyl-1,3-thiazol-2-yl)methyl]-2-(4-chlorophenoxy)acetamide
CID 110645117
3-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]propanoic acid
CID 82424704

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-5-yl]propanoic acid?
The IUPAC name of 3-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-5-yl]propanoic acid (CID 82423076) is 3-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-5-yl]propanoic acid is O=C(O)CCc1cnc(COc2ccc(Cl)cc2)s1.
What is the InChIKey of 3-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-5-yl]propanoic acid?
The InChIKey is NPVGBCPCMHYPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO3S/c14-9-1-3-10(4-2-9)18-8-12-15-7-11(19-12)5-6-13(16)17/h1-4,7H,5-6,8H2,(H,16,17).
What are the key properties of 3-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-5-yl]propanoic acid?
3-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 297.76 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 82423076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).