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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).