2-[2-chloro-3-methyl-4-(1,3-thiazol-2-yloxy)phenyl]propanoic acid

C13H12ClNO3S — CID 12785136

IUPAC2-[2-chloro-3-methyl-4-(1,3-thiazol-2-yloxy)phenyl]propanoic acid
SMILESCc1c(Oc2nccs2)ccc(C(C)C(=O)O)c1Cl
InChIInChI=1S/C13H12ClNO3S/c1-7(12(16)17)9-3-4-10(8(2)11(9)14)18-13-15-5-6-19-13/h3-7H,1-2H3,(H,16,17)
InChIKeyLCERLDIQVZSELK-UHFFFAOYSA-N
MW297.76 g/mol
LogP4.09
Rot. Bonds4

About 2-[2-chloro-3-methyl-4-(1,3-thiazol-2-yloxy)phenyl]propanoic acid

2-[2-chloro-3-methyl-4-(1,3-thiazol-2-yloxy)phenyl]propanoic acid (PubChem CID 12785136) has the molecular formula C13H12ClNO3S and a molecular weight of 297.76 g/mol. Its IUPAC name is 2-[2-chloro-3-methyl-4-(1,3-thiazol-2-yloxy)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[2-chloro-3-methyl-4-(1,3-thiazol-2-yloxy)phenyl]propanoic acid
PubChem CID12785136
Molecular FormulaC13H12ClNO3S
Molecular Weight297.76 g/mol
Exact Mass297.02
IUPAC Name2-[2-chloro-3-methyl-4-(1,3-thiazol-2-yloxy)phenyl]propanoic acid
SMILESCc1c(Oc2nccs2)ccc(C(C)C(=O)O)c1Cl
InChIInChI=1S/C13H12ClNO3S/c1-7(12(16)17)9-3-4-10(8(2)11(9)14)18-13-15-5-6-19-13/h3-7H,1-2H3,(H,16,17)
InChIKeyLCERLDIQVZSELK-UHFFFAOYSA-N
XLogP4.09
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.76
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-3-methyl-4-(1,3-thiazol-2-yloxy)phenyl]propanoic acid?
The IUPAC name of 2-[2-chloro-3-methyl-4-(1,3-thiazol-2-yloxy)phenyl]propanoic acid (CID 12785136) is 2-[2-chloro-3-methyl-4-(1,3-thiazol-2-yloxy)phenyl]propanoic acid.
What is the SMILES notation for 2-[2-chloro-3-methyl-4-(1,3-thiazol-2-yloxy)phenyl]propanoic acid?
The canonical SMILES for 2-[2-chloro-3-methyl-4-(1,3-thiazol-2-yloxy)phenyl]propanoic acid is Cc1c(Oc2nccs2)ccc(C(C)C(=O)O)c1Cl.
What is the InChIKey of 2-[2-chloro-3-methyl-4-(1,3-thiazol-2-yloxy)phenyl]propanoic acid?
The InChIKey is LCERLDIQVZSELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO3S/c1-7(12(16)17)9-3-4-10(8(2)11(9)14)18-13-15-5-6-19-13/h3-7H,1-2H3,(H,16,17).
What are the key properties of 2-[2-chloro-3-methyl-4-(1,3-thiazol-2-yloxy)phenyl]propanoic acid?
2-[2-chloro-3-methyl-4-(1,3-thiazol-2-yloxy)phenyl]propanoic acid has a molecular weight of 297.76 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-3-methyl-4-(1,3-thiazol-2-yloxy)phenyl]propanoic acid is sourced from PubChem (CID 12785136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).