2-[2-(4-methylsulfanylphenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]acetic acid

C16H13NO3S2 — CID 59384476

IUPAC2-[2-(4-methylsulfanylphenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]acetic acid
SMILESCSc1ccc(-c2nc(CC(=O)O)c(-c3ccsc3)o2)cc1
InChIInChI=1S/C16H13NO3S2/c1-21-12-4-2-10(3-5-12)16-17-13(8-14(18)19)15(20-16)11-6-7-22-9-11/h2-7,9H,8H2,1H3,(H,18,19)
InChIKeyYPCVOPHMAOCXEP-UHFFFAOYSA-N
MW331.42 g/mol
LogP4.42
Rot. Bonds5

About 2-[2-(4-methylsulfanylphenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]acetic acid

2-[2-(4-methylsulfanylphenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]acetic acid (PubChem CID 59384476) has the molecular formula C16H13NO3S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 2-[2-(4-methylsulfanylphenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-methylsulfanylphenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]acetic acid
PubChem CID59384476
Molecular FormulaC16H13NO3S2
Molecular Weight331.42 g/mol
Exact Mass331.03
IUPAC Name2-[2-(4-methylsulfanylphenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]acetic acid
SMILESCSc1ccc(-c2nc(CC(=O)O)c(-c3ccsc3)o2)cc1
InChIInChI=1S/C16H13NO3S2/c1-21-12-4-2-10(3-5-12)16-17-13(8-14(18)19)15(20-16)11-6-7-22-9-11/h2-7,9H,8H2,1H3,(H,18,19)
InChIKeyYPCVOPHMAOCXEP-UHFFFAOYSA-N
XLogP4.42
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(2-chlorophenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]acetic acid
CID 13105454
2-[5-(5-chlorothiophen-2-yl)-2-(3-methylsulfanylphenyl)-1,3-oxazol-4-yl]acetic acid
CID 59385022
2-[2-(2-propan-2-ylpyrimidin-5-yl)-5-thiophen-3-yl-1,3-oxazol-4-yl]acetate
CID 59384579
2-[2-(4-fluorophenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 59384758
2-[2-(4-fluorophenyl)-5-(2-hydroxyphenyl)-1,3-oxazol-4-yl]acetic acid
CID 59384660
sodium;N-[2-[2-(4-fluorophenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]ethyl]methanesulfonamide;hydride
CID 173080381
ethyl 2-(4-methylsulfanylphenyl)-5-phenyl-1,3-oxazole-4-carboxylate
CID 166154754
[2-(4-fluorophenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl] butanoate
CID 67549415
2-[5-(5-chlorothiophen-2-yl)-2-(6-methyl-3-pyridinyl)-1,3-oxazol-4-yl]acetic acid
CID 59384609
ethyl 2-(2-propan-2-yl-5-thiophen-3-yl-1,3-oxazol-4-yl)acetate
CID 14091134
4-[[2-(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)acetyl]amino]benzoic acid
CID 100640260
N-(2-hydroxy-2,3-dimethylbutyl)-2-(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)acetamide
CID 111484186

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylsulfanylphenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]acetic acid?
The IUPAC name of 2-[2-(4-methylsulfanylphenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]acetic acid (CID 59384476) is 2-[2-(4-methylsulfanylphenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-(4-methylsulfanylphenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-(4-methylsulfanylphenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]acetic acid is CSc1ccc(-c2nc(CC(=O)O)c(-c3ccsc3)o2)cc1.
What is the InChIKey of 2-[2-(4-methylsulfanylphenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]acetic acid?
The InChIKey is YPCVOPHMAOCXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3S2/c1-21-12-4-2-10(3-5-12)16-17-13(8-14(18)19)15(20-16)11-6-7-22-9-11/h2-7,9H,8H2,1H3,(H,18,19).
What are the key properties of 2-[2-(4-methylsulfanylphenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]acetic acid?
2-[2-(4-methylsulfanylphenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]acetic acid has a molecular weight of 331.42 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylsulfanylphenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]acetic acid is sourced from PubChem (CID 59384476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).