5-(thian-3-yl)-1,3-oxazole-2-carboxylic acid

C9H11NO3S — CID 83849002

IUPAC5-(thian-3-yl)-1,3-oxazole-2-carboxylic acid
SMILESO=C(O)c1ncc(C2CCCSC2)o1
InChIInChI=1S/C9H11NO3S/c11-9(12)8-10-4-7(13-8)6-2-1-3-14-5-6/h4,6H,1-3,5H2,(H,11,12)
InChIKeyKZUKJPVRNHQXPJ-UHFFFAOYSA-N
MW213.26 g/mol
LogP1.98
Rot. Bonds2

About 5-(thian-3-yl)-1,3-oxazole-2-carboxylic acid

5-(thian-3-yl)-1,3-oxazole-2-carboxylic acid (PubChem CID 83849002) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is 5-(thian-3-yl)-1,3-oxazole-2-carboxylic acid.

Molecular Properties

Compound Name5-(thian-3-yl)-1,3-oxazole-2-carboxylic acid
PubChem CID83849002
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC Name5-(thian-3-yl)-1,3-oxazole-2-carboxylic acid
SMILESO=C(O)c1ncc(C2CCCSC2)o1
InChIInChI=1S/C9H11NO3S/c11-9(12)8-10-4-7(13-8)6-2-1-3-14-5-6/h4,6H,1-3,5H2,(H,11,12)
InChIKeyKZUKJPVRNHQXPJ-UHFFFAOYSA-N
XLogP1.98
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(thian-3-yl)-1,3-oxazole-2-carboxylic acid?
The IUPAC name of 5-(thian-3-yl)-1,3-oxazole-2-carboxylic acid (CID 83849002) is 5-(thian-3-yl)-1,3-oxazole-2-carboxylic acid.
What is the SMILES notation for 5-(thian-3-yl)-1,3-oxazole-2-carboxylic acid?
The canonical SMILES for 5-(thian-3-yl)-1,3-oxazole-2-carboxylic acid is O=C(O)c1ncc(C2CCCSC2)o1.
What is the InChIKey of 5-(thian-3-yl)-1,3-oxazole-2-carboxylic acid?
The InChIKey is KZUKJPVRNHQXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3S/c11-9(12)8-10-4-7(13-8)6-2-1-3-14-5-6/h4,6H,1-3,5H2,(H,11,12).
What are the key properties of 5-(thian-3-yl)-1,3-oxazole-2-carboxylic acid?
5-(thian-3-yl)-1,3-oxazole-2-carboxylic acid has a molecular weight of 213.26 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(thian-3-yl)-1,3-oxazole-2-carboxylic acid is sourced from PubChem (CID 83849002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).