5-(thiophen-2-ylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid

C9H7NO3S2 — CID 61397494

IUPAC5-(thiophen-2-ylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(CSc2cccs2)on1
InChIInChI=1S/C9H7NO3S2/c11-9(12)7-4-6(13-10-7)5-15-8-2-1-3-14-8/h1-4H,5H2,(H,11,12)
InChIKeyMBXLWHPQYLUHOR-UHFFFAOYSA-N
MW241.29 g/mol
LogP2.73
Rot. Bonds4

About 5-(thiophen-2-ylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid

5-(thiophen-2-ylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid (PubChem CID 61397494) has the molecular formula C9H7NO3S2 and a molecular weight of 241.29 g/mol. Its IUPAC name is 5-(thiophen-2-ylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(thiophen-2-ylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid
PubChem CID61397494
Molecular FormulaC9H7NO3S2
Molecular Weight241.29 g/mol
Exact Mass240.99
IUPAC Name5-(thiophen-2-ylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(CSc2cccs2)on1
InChIInChI=1S/C9H7NO3S2/c11-9(12)7-4-6(13-10-7)5-15-8-2-1-3-14-8/h1-4H,5H2,(H,11,12)
InChIKeyMBXLWHPQYLUHOR-UHFFFAOYSA-N
XLogP2.73
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(thiophen-2-ylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-(thiophen-2-ylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid (CID 61397494) is 5-(thiophen-2-ylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-(thiophen-2-ylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-(thiophen-2-ylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid is O=C(O)c1cc(CSc2cccs2)on1.
What is the InChIKey of 5-(thiophen-2-ylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid?
The InChIKey is MBXLWHPQYLUHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO3S2/c11-9(12)7-4-6(13-10-7)5-15-8-2-1-3-14-8/h1-4H,5H2,(H,11,12).
What are the key properties of 5-(thiophen-2-ylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid?
5-(thiophen-2-ylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid has a molecular weight of 241.29 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(thiophen-2-ylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 61397494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).