potassium;(6R)-3-chloro-7-[[2-(cyanomethylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride

C11H11ClKN3O4S2 — CID 173459798

About potassium;(6R)-3-chloro-7-[[2-(cyanomethylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride

potassium;(6R)-3-chloro-7-[[2-(cyanomethylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride (PubChem CID 173459798) has the molecular formula C11H11ClKN3O4S2 and a molecular weight of 387.91 g/mol. Its IUPAC name is potassium;(6R)-3-chloro-7-[[2-(cyanomethylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride.

Molecular Properties

• Compound Name: potassium;(6R)-3-chloro-7-[[2-(cyanomethylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride
• PubChem CID: 173459798
• Molecular Formula: C11H11ClKN3O4S2
• Molecular Weight: 387.91 g/mol
• Exact Mass: 386.95
• IUPAC Name: potassium;(6R)-3-chloro-7-[[2-(cyanomethylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride
• SMILES: N#CCSCC(=O)NC1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12.[H-].[K+]
• InChI: InChI=1S/C11H10ClN3O4S2.K.H/c12-5-3-21-10-7(14-6(16)4-20-2-1-13)9(17)15(10)8(5)11(18)19;;/h7,10H,2-4H2,(H,14,16)(H,18,19);;/q;+1;-1/t7?,10-;;/m1../s1
• InChIKey: YACDFBKYCOHQCO-TXQLSXHESA-N
• XLogP: -2.71
• TPSA: 110.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.91
LogP ≤ 5	-2.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of potassium;(6R)-3-chloro-7-[[2-(cyanomethylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride?

The IUPAC name of potassium;(6R)-3-chloro-7-[[2-(cyanomethylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride (CID 173459798) is potassium;(6R)-3-chloro-7-[[2-(cyanomethylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride.

What is the SMILES notation for potassium;(6R)-3-chloro-7-[[2-(cyanomethylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride?

The canonical SMILES for potassium;(6R)-3-chloro-7-[[2-(cyanomethylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride is N#CCSCC(=O)NC1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12.[H-].[K+].

What is the InChIKey of potassium;(6R)-3-chloro-7-[[2-(cyanomethylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride?

The InChIKey is YACDFBKYCOHQCO-TXQLSXHESA-N. The full InChI is InChI=1S/C11H10ClN3O4S2.K.H/c12-5-3-21-10-7(14-6(16)4-20-2-1-13)9(17)15(10)8(5)11(18)19;;/h7,10H,2-4H2,(H,14,16)(H,18,19);;/q;+1;-1/t7?,10-;;/m1../s1.

What are the key properties of potassium;(6R)-3-chloro-7-[[2-(cyanomethylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride?

potassium;(6R)-3-chloro-7-[[2-(cyanomethylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride has a molecular weight of 387.91 g/mol, XLogP of -2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for potassium;(6R)-3-chloro-7-[[2-(cyanomethylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride is sourced from PubChem (CID 173459798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).