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

C14H15NO3S — CID 121359954

IUPAC2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetic acid
SMILESCc1ccc(-c2nc(CSCC(=O)O)c(C)o2)cc1
InChIInChI=1S/C14H15NO3S/c1-9-3-5-11(6-4-9)14-15-12(10(2)18-14)7-19-8-13(16)17/h3-6H,7-8H2,1-2H3,(H,16,17)
InChIKeyLZODBWYYMHIKDM-UHFFFAOYSA-N
MW277.35 g/mol
LogP3.28
Rot. Bonds5

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

2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetic acid (PubChem CID 121359954) has the molecular formula C14H15NO3S and a molecular weight of 277.35 g/mol. Its IUPAC name is 2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetic acid
PubChem CID121359954
Molecular FormulaC14H15NO3S
Molecular Weight277.35 g/mol
Exact Mass277.08
IUPAC Name2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetic acid
SMILESCc1ccc(-c2nc(CSCC(=O)O)c(C)o2)cc1
InChIInChI=1S/C14H15NO3S/c1-9-3-5-11(6-4-9)14-15-12(10(2)18-14)7-19-8-13(16)17/h3-6H,7-8H2,1-2H3,(H,16,17)
InChIKeyLZODBWYYMHIKDM-UHFFFAOYSA-N
XLogP3.28
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Oxaprozin
CID 4614
2-(((2-(4-Ethylphenyl)-5-methyloxazol-4-yl)methyl)thio)-N-phenethylacetamide
CID 6622273
5-Methyl-2-phenyl-1,3-oxazole-4-carboxylic acid
CID 318533
Oxazole, 2-methyl-4,5-diphenyl-
CID 139703
Phenylpropanoic acid derivative, 56
CID 10164032
Phenylpropanoic acid derivative, 57
CID 10164033
Phenylpropanoic acid derivative, 17a
CID 44246273
1-(4,5-Diphenyl-oxazol-2-ylsulfanyl)-propan-2-one
CID 700702
5-Methyl-2-phenyl-4-oxazoleacetic acid
CID 2775139
4-methyl-2-phenyl-1,3-oxazole-5-carboxylic Acid
CID 4176428
2-(5-Methyl-2-phenyl-4-oxazolyl)ethanol
CID 725585
Phenylpropanoic acid derivative, 17l
CID 10137230

Frequently Asked Questions

What is the IUPAC name of 2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetic acid (CID 121359954) is 2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetic acid is Cc1ccc(-c2nc(CSCC(=O)O)c(C)o2)cc1.
What is the InChIKey of 2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetic acid?
The InChIKey is LZODBWYYMHIKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S/c1-9-3-5-11(6-4-9)14-15-12(10(2)18-14)7-19-8-13(16)17/h3-6H,7-8H2,1-2H3,(H,16,17).
What are the key properties of 2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetic acid?
2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetic acid has a molecular weight of 277.35 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetic acid is sourced from PubChem (CID 121359954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).