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

C15H17NO4S — CID 15997868

IUPAC2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetic acid
SMILESCCc1ccc(-c2nc(CS(=O)CC(=O)O)c(C)o2)cc1
InChIInChI=1S/C15H17NO4S/c1-3-11-4-6-12(7-5-11)15-16-13(10(2)20-15)8-21(19)9-14(17)18/h4-7H,3,8-9H2,1-2H3,(H,17,18)
InChIKeyJICDHFHSRYIQNS-UHFFFAOYSA-N
MW307.37 g/mol
LogP2.55
Rot. Bonds6

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

2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetic acid (PubChem CID 15997868) has the molecular formula C15H17NO4S and a molecular weight of 307.37 g/mol. Its IUPAC name is 2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetic acid.

Molecular Properties

Compound Name2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetic acid
PubChem CID15997868
Molecular FormulaC15H17NO4S
Molecular Weight307.37 g/mol
Exact Mass307.09
IUPAC Name2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetic acid
SMILESCCc1ccc(-c2nc(CS(=O)CC(=O)O)c(C)o2)cc1
InChIInChI=1S/C15H17NO4S/c1-3-11-4-6-12(7-5-11)15-16-13(10(2)20-15)8-21(19)9-14(17)18/h4-7H,3,8-9H2,1-2H3,(H,17,18)
InChIKeyJICDHFHSRYIQNS-UHFFFAOYSA-N
XLogP2.55
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
Phenylpropanoic acid derivative, 56
CID 10164032
Phenylpropanoic acid derivative, 57
CID 10164033
Phenylpropanoic acid derivative, 17a
CID 44246273
5-Methyl-2-phenyl-4-oxazoleacetic acid
CID 2775139
Phenylpropanoic acid derivative, 17l
CID 10137230
4-(4-(5-Methyl-2-p-tolyloxazol-4-yl)butoxyimino)-4-phenylbutanoic acid
CID 44571517
4-(6-(5-Methyl-2-p-tolyloxazol-4-yl)hexyloxyimino)-4-phenylbutanoic acid
CID 44571519
4-[({[5-Methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl}thio)acetyl]morpholine
CID 3235915
2-({[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl}thio)-N-(3-morpholin-4-ylpropyl)acetamide
CID 3237115
Ethyl 4-[({[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}thio)acetyl]piperazine-1-carboxylate
CID 3240987

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetic acid?
The IUPAC name of 2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetic acid (CID 15997868) is 2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetic acid.
What is the SMILES notation for 2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetic acid?
The canonical SMILES for 2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetic acid is CCc1ccc(-c2nc(CS(=O)CC(=O)O)c(C)o2)cc1.
What is the InChIKey of 2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetic acid?
The InChIKey is JICDHFHSRYIQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4S/c1-3-11-4-6-12(7-5-11)15-16-13(10(2)20-15)8-21(19)9-14(17)18/h4-7H,3,8-9H2,1-2H3,(H,17,18).
What are the key properties of 2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetic acid?
2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetic acid has a molecular weight of 307.37 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetic acid is sourced from PubChem (CID 15997868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).