3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;trihydrate

C9H15NO6S — CID 141441596

IUPAC3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;trihydrate
SMILESC=CC1=C(C(=O)O)N2C(=O)CC2SC1.O.O.O
InChIInChI=1S/C9H9NO3S.3H2O/c1-2-5-4-14-7-3-6(11)10(7)8(5)9(12)13;;;/h2,7H,1,3-4H2,(H,12,13);3*1H2
InChIKeyCDINEEXGKNETCF-UHFFFAOYSA-N
MW265.29 g/mol
LogP-1.66
Rot. Bonds2

About 3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;trihydrate

3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;trihydrate (PubChem CID 141441596) has the molecular formula C9H15NO6S and a molecular weight of 265.29 g/mol. Its IUPAC name is 3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;trihydrate.

Molecular Properties

Compound Name3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;trihydrate
PubChem CID141441596
Molecular FormulaC9H15NO6S
Molecular Weight265.29 g/mol
Exact Mass265.06
IUPAC Name3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;trihydrate
SMILESC=CC1=C(C(=O)O)N2C(=O)CC2SC1.O.O.O
InChIInChI=1S/C9H9NO3S.3H2O/c1-2-5-4-14-7-3-6(11)10(7)8(5)9(12)13;;;/h2,7H,1,3-4H2,(H,12,13);3*1H2
InChIKeyCDINEEXGKNETCF-UHFFFAOYSA-N
XLogP-1.66
TPSA152.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 5-1.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;trihydrate?
The IUPAC name of 3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;trihydrate (CID 141441596) is 3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;trihydrate.
What is the SMILES notation for 3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;trihydrate?
The canonical SMILES for 3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;trihydrate is C=CC1=C(C(=O)O)N2C(=O)CC2SC1.O.O.O.
What is the InChIKey of 3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;trihydrate?
The InChIKey is CDINEEXGKNETCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3S.3H2O/c1-2-5-4-14-7-3-6(11)10(7)8(5)9(12)13;;;/h2,7H,1,3-4H2,(H,12,13);3*1H2.
What are the key properties of 3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;trihydrate?
3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;trihydrate has a molecular weight of 265.29 g/mol, XLogP of -1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;trihydrate is sourced from PubChem (CID 141441596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).