(5R)-6-[[1-(2-hydroxyethyl)triazol-4-yl]methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrate

C11H12N4O5S — CID 67826202

About (5R)-6-[[1-(2-hydroxyethyl)triazol-4-yl]methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrate

(5R)-6-[[1-(2-hydroxyethyl)triazol-4-yl]methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrate (PubChem CID 67826202) has the molecular formula C11H12N4O5S and a molecular weight of 312.31 g/mol. Its IUPAC name is (5R)-6-[[1-(2-hydroxyethyl)triazol-4-yl]methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrate.

Molecular Properties

• Compound Name: (5R)-6-[[1-(2-hydroxyethyl)triazol-4-yl]methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrate
• PubChem CID: 67826202
• Molecular Formula: C11H12N4O5S
• Molecular Weight: 312.31 g/mol
• Exact Mass: 312.05
• IUPAC Name: (5R)-6-[[1-(2-hydroxyethyl)triazol-4-yl]methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrate
• SMILES: O.O=C(O)C1=CS[C@@H]2C(=Cc3cn(CCO)nn3)C(=O)N12
• InChI: InChI=1S/C11H10N4O4S.H2O/c16-2-1-14-4-6(12-13-14)3-7-9(17)15-8(11(18)19)5-20-10(7)15;/h3-5,10,16H,1-2H2,(H,18,19);1H2/t10-;/m1./s1
• InChIKey: JKBHZDRYQKLSGR-HNCPQSOCSA-N
• XLogP: -1.33
• TPSA: 140.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	312.31
LogP ≤ 5	-1.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R)-6-[[1-(2-hydroxyethyl)triazol-4-yl]methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrate?

The IUPAC name of (5R)-6-[[1-(2-hydroxyethyl)triazol-4-yl]methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrate (CID 67826202) is (5R)-6-[[1-(2-hydroxyethyl)triazol-4-yl]methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrate.

What is the SMILES notation for (5R)-6-[[1-(2-hydroxyethyl)triazol-4-yl]methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrate?

The canonical SMILES for (5R)-6-[[1-(2-hydroxyethyl)triazol-4-yl]methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrate is O.O=C(O)C1=CS[C@@H]2C(=Cc3cn(CCO)nn3)C(=O)N12.

What is the InChIKey of (5R)-6-[[1-(2-hydroxyethyl)triazol-4-yl]methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrate?

The InChIKey is JKBHZDRYQKLSGR-HNCPQSOCSA-N. The full InChI is InChI=1S/C11H10N4O4S.H2O/c16-2-1-14-4-6(12-13-14)3-7-9(17)15-8(11(18)19)5-20-10(7)15;/h3-5,10,16H,1-2H2,(H,18,19);1H2/t10-;/m1./s1.

What are the key properties of (5R)-6-[[1-(2-hydroxyethyl)triazol-4-yl]methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrate?

(5R)-6-[[1-(2-hydroxyethyl)triazol-4-yl]methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrate has a molecular weight of 312.31 g/mol, XLogP of -1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-6-[[1-(2-hydroxyethyl)triazol-4-yl]methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrate is sourced from PubChem (CID 67826202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).