6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C8H9NO4S — CID 18924817

IUPAC6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(O)C1C(=O)N2C(C(=O)O)=CSC12
InChIInChI=1S/C8H9NO4S/c1-3(10)5-6(11)9-4(8(12)13)2-14-7(5)9/h2-3,5,7,10H,1H3,(H,12,13)
InChIKeyIYPZTSDEYRDCBO-UHFFFAOYSA-N
MW215.23 g/mol
LogP-0.18
Rot. Bonds2

About 6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 18924817) has the molecular formula C8H9NO4S and a molecular weight of 215.23 g/mol. Its IUPAC name is 6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID18924817
Molecular FormulaC8H9NO4S
Molecular Weight215.23 g/mol
Exact Mass215.03
IUPAC Name6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(O)C1C(=O)N2C(C(=O)O)=CSC12
InChIInChI=1S/C8H9NO4S/c1-3(10)5-6(11)9-4(8(12)13)2-14-7(5)9/h2-3,5,7,10H,1H3,(H,12,13)
InChIKeyIYPZTSDEYRDCBO-UHFFFAOYSA-N
XLogP-0.18
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 56976889
methyl (5R)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 154446667
(5R,6S)-6-[hydroxy(thiophen-2-yl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22824941
(6S)-6-[(1R)-1-(2,2-dimethylpropanoyloxymethoxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 18602460
(5R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-4-thionia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 172789484
(5S)-6-(2-aminoethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 54465411
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methoxy-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70459127
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-methylphenyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14722173
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 13187812
(5R,6S)-6-(1-hydroxyethyl)-7-oxo-3-(triazol-2-yl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70457879
(5R,6R)-3-(aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22839179
prop-2-enyl (5S,6S)-6-[(1R)-1-carbamoyloxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 10827922

Frequently Asked Questions

What is the IUPAC name of 6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of 6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 18924817) is 6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for 6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for 6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(O)C1C(=O)N2C(C(=O)O)=CSC12.
What is the InChIKey of 6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is IYPZTSDEYRDCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4S/c1-3(10)5-6(11)9-4(8(12)13)2-14-7(5)9/h2-3,5,7,10H,1H3,(H,12,13).
What are the key properties of 6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 215.23 g/mol, XLogP of -0.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 18924817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).