3-[2-[(1,1-dioxothian-3-yl)methyl]-1,3-oxazol-5-yl]propanoic acid

C12H17NO5S — CID 115086428

IUPAC3-[2-[(1,1-dioxothian-3-yl)methyl]-1,3-oxazol-5-yl]propanoic acid
SMILESO=C(O)CCc1cnc(CC2CCCS(=O)(=O)C2)o1
InChIInChI=1S/C12H17NO5S/c14-12(15)4-3-10-7-13-11(18-10)6-9-2-1-5-19(16,17)8-9/h7,9H,1-6,8H2,(H,14,15)
InChIKeyQPMAZXRRNMQVMT-UHFFFAOYSA-N
MW287.34 g/mol
LogP1.06
Rot. Bonds5

About 3-[2-[(1,1-dioxothian-3-yl)methyl]-1,3-oxazol-5-yl]propanoic acid

3-[2-[(1,1-dioxothian-3-yl)methyl]-1,3-oxazol-5-yl]propanoic acid (PubChem CID 115086428) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is 3-[2-[(1,1-dioxothian-3-yl)methyl]-1,3-oxazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(1,1-dioxothian-3-yl)methyl]-1,3-oxazol-5-yl]propanoic acid
PubChem CID115086428
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Name3-[2-[(1,1-dioxothian-3-yl)methyl]-1,3-oxazol-5-yl]propanoic acid
SMILESO=C(O)CCc1cnc(CC2CCCS(=O)(=O)C2)o1
InChIInChI=1S/C12H17NO5S/c14-12(15)4-3-10-7-13-11(18-10)6-9-2-1-5-19(16,17)8-9/h7,9H,1-6,8H2,(H,14,15)
InChIKeyQPMAZXRRNMQVMT-UHFFFAOYSA-N
XLogP1.06
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1,1-dioxothian-3-yl)methyl]-1,3-oxazol-5-yl]propanoic acid?
The IUPAC name of 3-[2-[(1,1-dioxothian-3-yl)methyl]-1,3-oxazol-5-yl]propanoic acid (CID 115086428) is 3-[2-[(1,1-dioxothian-3-yl)methyl]-1,3-oxazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(1,1-dioxothian-3-yl)methyl]-1,3-oxazol-5-yl]propanoic acid?
The canonical SMILES for 3-[2-[(1,1-dioxothian-3-yl)methyl]-1,3-oxazol-5-yl]propanoic acid is O=C(O)CCc1cnc(CC2CCCS(=O)(=O)C2)o1.
What is the InChIKey of 3-[2-[(1,1-dioxothian-3-yl)methyl]-1,3-oxazol-5-yl]propanoic acid?
The InChIKey is QPMAZXRRNMQVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c14-12(15)4-3-10-7-13-11(18-10)6-9-2-1-5-19(16,17)8-9/h7,9H,1-6,8H2,(H,14,15).
What are the key properties of 3-[2-[(1,1-dioxothian-3-yl)methyl]-1,3-oxazol-5-yl]propanoic acid?
3-[2-[(1,1-dioxothian-3-yl)methyl]-1,3-oxazol-5-yl]propanoic acid has a molecular weight of 287.34 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1,1-dioxothian-3-yl)methyl]-1,3-oxazol-5-yl]propanoic acid is sourced from PubChem (CID 115086428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).