2-[4-(4-methylphenyl)-1,3-oxazol-2-yl]-2-sulfanylacetic acid

C12H11NO3S — CID 21408287

IUPAC2-[4-(4-methylphenyl)-1,3-oxazol-2-yl]-2-sulfanylacetic acid
SMILESCc1ccc(-c2coc(C(S)C(=O)O)n2)cc1
InChIInChI=1S/C12H11NO3S/c1-7-2-4-8(5-3-7)9-6-16-11(13-9)10(17)12(14)15/h2-6,10,17H,1H3,(H,14,15)
InChIKeyIAXNEHHJZAIDCS-UHFFFAOYSA-N
MW249.29 g/mol
LogP2.71
Rot. Bonds3

About 2-[4-(4-methylphenyl)-1,3-oxazol-2-yl]-2-sulfanylacetic acid

2-[4-(4-methylphenyl)-1,3-oxazol-2-yl]-2-sulfanylacetic acid (PubChem CID 21408287) has the molecular formula C12H11NO3S and a molecular weight of 249.29 g/mol. Its IUPAC name is 2-[4-(4-methylphenyl)-1,3-oxazol-2-yl]-2-sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-(4-methylphenyl)-1,3-oxazol-2-yl]-2-sulfanylacetic acid
PubChem CID21408287
Molecular FormulaC12H11NO3S
Molecular Weight249.29 g/mol
Exact Mass249.05
IUPAC Name2-[4-(4-methylphenyl)-1,3-oxazol-2-yl]-2-sulfanylacetic acid
SMILESCc1ccc(-c2coc(C(S)C(=O)O)n2)cc1
InChIInChI=1S/C12H11NO3S/c1-7-2-4-8(5-3-7)9-6-16-11(13-9)10(17)12(14)15/h2-6,10,17H,1H3,(H,14,15)
InChIKeyIAXNEHHJZAIDCS-UHFFFAOYSA-N
XLogP2.71
TPSA63.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylphenyl)-1,3-oxazol-2-yl]-2-sulfanylacetic acid?
The IUPAC name of 2-[4-(4-methylphenyl)-1,3-oxazol-2-yl]-2-sulfanylacetic acid (CID 21408287) is 2-[4-(4-methylphenyl)-1,3-oxazol-2-yl]-2-sulfanylacetic acid.
What is the SMILES notation for 2-[4-(4-methylphenyl)-1,3-oxazol-2-yl]-2-sulfanylacetic acid?
The canonical SMILES for 2-[4-(4-methylphenyl)-1,3-oxazol-2-yl]-2-sulfanylacetic acid is Cc1ccc(-c2coc(C(S)C(=O)O)n2)cc1.
What is the InChIKey of 2-[4-(4-methylphenyl)-1,3-oxazol-2-yl]-2-sulfanylacetic acid?
The InChIKey is IAXNEHHJZAIDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3S/c1-7-2-4-8(5-3-7)9-6-16-11(13-9)10(17)12(14)15/h2-6,10,17H,1H3,(H,14,15).
What are the key properties of 2-[4-(4-methylphenyl)-1,3-oxazol-2-yl]-2-sulfanylacetic acid?
2-[4-(4-methylphenyl)-1,3-oxazol-2-yl]-2-sulfanylacetic acid has a molecular weight of 249.29 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylphenyl)-1,3-oxazol-2-yl]-2-sulfanylacetic acid is sourced from PubChem (CID 21408287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).