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

C13H12ClNO3S — CID 6624341

IUPAC2-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetic acid
SMILESCc1oc(-c2ccccc2Cl)nc1CSCC(=O)O
InChIInChI=1S/C13H12ClNO3S/c1-8-11(6-19-7-12(16)17)15-13(18-8)9-4-2-3-5-10(9)14/h2-5H,6-7H2,1H3,(H,16,17)
InChIKeyQCWBUAORIBKPAY-UHFFFAOYSA-N
MW297.76 g/mol
LogP3.62
Rot. Bonds5

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

2-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetic acid (PubChem CID 6624341) has the molecular formula C13H12ClNO3S and a molecular weight of 297.76 g/mol. Its IUPAC name is 2-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetic acid
PubChem CID6624341
Molecular FormulaC13H12ClNO3S
Molecular Weight297.76 g/mol
Exact Mass297.02
IUPAC Name2-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetic acid
SMILESCc1oc(-c2ccccc2Cl)nc1CSCC(=O)O
InChIInChI=1S/C13H12ClNO3S/c1-8-11(6-19-7-12(16)17)15-13(18-8)9-4-2-3-5-10(9)14/h2-5H,6-7H2,1H3,(H,16,17)
InChIKeyQCWBUAORIBKPAY-UHFFFAOYSA-N
XLogP3.62
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.76
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetic acid (CID 6624341) is 2-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetic acid is Cc1oc(-c2ccccc2Cl)nc1CSCC(=O)O.
What is the InChIKey of 2-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetic acid?
The InChIKey is QCWBUAORIBKPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO3S/c1-8-11(6-19-7-12(16)17)15-13(18-8)9-4-2-3-5-10(9)14/h2-5H,6-7H2,1H3,(H,16,17).
What are the key properties of 2-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetic acid?
2-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetic acid has a molecular weight of 297.76 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetic acid is sourced from PubChem (CID 6624341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).