2-[4-(4-chlorophenyl)-2-methylsulfanyl-1,3-oxazol-5-yl]propanoic acid

C13H12ClNO3S — CID 18376429

IUPAC2-[4-(4-chlorophenyl)-2-methylsulfanyl-1,3-oxazol-5-yl]propanoic acid
SMILESCSc1nc(-c2ccc(Cl)cc2)c(C(C)C(=O)O)o1
InChIInChI=1S/C13H12ClNO3S/c1-7(12(16)17)11-10(15-13(18-11)19-2)8-3-5-9(14)6-4-8/h3-7H,1-2H3,(H,16,17)
InChIKeyLJUVMENLDDRAMM-UHFFFAOYSA-N
MW297.76 g/mol
LogP3.90
Rot. Bonds4

About 2-[4-(4-chlorophenyl)-2-methylsulfanyl-1,3-oxazol-5-yl]propanoic acid

2-[4-(4-chlorophenyl)-2-methylsulfanyl-1,3-oxazol-5-yl]propanoic acid (PubChem CID 18376429) has the molecular formula C13H12ClNO3S and a molecular weight of 297.76 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-2-methylsulfanyl-1,3-oxazol-5-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-2-methylsulfanyl-1,3-oxazol-5-yl]propanoic acid
PubChem CID18376429
Molecular FormulaC13H12ClNO3S
Molecular Weight297.76 g/mol
Exact Mass297.02
IUPAC Name2-[4-(4-chlorophenyl)-2-methylsulfanyl-1,3-oxazol-5-yl]propanoic acid
SMILESCSc1nc(-c2ccc(Cl)cc2)c(C(C)C(=O)O)o1
InChIInChI=1S/C13H12ClNO3S/c1-7(12(16)17)11-10(15-13(18-11)19-2)8-3-5-9(14)6-4-8/h3-7H,1-2H3,(H,16,17)
InChIKeyLJUVMENLDDRAMM-UHFFFAOYSA-N
XLogP3.90
TPSA63.33 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 ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)-2-methylsulfanyl-1,3-oxazol-5-yl]propanoic acid?
The IUPAC name of 2-[4-(4-chlorophenyl)-2-methylsulfanyl-1,3-oxazol-5-yl]propanoic acid (CID 18376429) is 2-[4-(4-chlorophenyl)-2-methylsulfanyl-1,3-oxazol-5-yl]propanoic acid.
What is the SMILES notation for 2-[4-(4-chlorophenyl)-2-methylsulfanyl-1,3-oxazol-5-yl]propanoic acid?
The canonical SMILES for 2-[4-(4-chlorophenyl)-2-methylsulfanyl-1,3-oxazol-5-yl]propanoic acid is CSc1nc(-c2ccc(Cl)cc2)c(C(C)C(=O)O)o1.
What is the InChIKey of 2-[4-(4-chlorophenyl)-2-methylsulfanyl-1,3-oxazol-5-yl]propanoic acid?
The InChIKey is LJUVMENLDDRAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO3S/c1-7(12(16)17)11-10(15-13(18-11)19-2)8-3-5-9(14)6-4-8/h3-7H,1-2H3,(H,16,17).
What are the key properties of 2-[4-(4-chlorophenyl)-2-methylsulfanyl-1,3-oxazol-5-yl]propanoic acid?
2-[4-(4-chlorophenyl)-2-methylsulfanyl-1,3-oxazol-5-yl]propanoic acid has a molecular weight of 297.76 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)-2-methylsulfanyl-1,3-oxazol-5-yl]propanoic acid is sourced from PubChem (CID 18376429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).