3-chloro-7-(chloromethoxycarbonylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C9H8Cl2N2O5S — CID 123756663

About 3-chloro-7-(chloromethoxycarbonylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

3-chloro-7-(chloromethoxycarbonylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 123756663) has the molecular formula C9H8Cl2N2O5S and a molecular weight of 327.15 g/mol. Its IUPAC name is 3-chloro-7-(chloromethoxycarbonylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-chloro-7-(chloromethoxycarbonylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 123756663
• Molecular Formula: C9H8Cl2N2O5S
• Molecular Weight: 327.15 g/mol
• Exact Mass: 325.95
• IUPAC Name: 3-chloro-7-(chloromethoxycarbonylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(NC1C(=O)N2C(C(=O)O)=C(Cl)CSC12)OCCl
• InChI: InChI=1S/C9H8Cl2N2O5S/c10-2-18-9(17)12-4-6(14)13-5(8(15)16)3(11)1-19-7(4)13/h4,7H,1-2H2,(H,12,17)(H,15,16)
• InChIKey: YKJXCOGADLWPCC-UHFFFAOYSA-N
• XLogP: 0.73
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	327.15
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-7-(chloromethoxycarbonylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 3-chloro-7-(chloromethoxycarbonylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 123756663) is 3-chloro-7-(chloromethoxycarbonylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 3-chloro-7-(chloromethoxycarbonylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 3-chloro-7-(chloromethoxycarbonylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(NC1C(=O)N2C(C(=O)O)=C(Cl)CSC12)OCCl.

What is the InChIKey of 3-chloro-7-(chloromethoxycarbonylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is YKJXCOGADLWPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2N2O5S/c10-2-18-9(17)12-4-6(14)13-5(8(15)16)3(11)1-19-7(4)13/h4,7H,1-2H2,(H,12,17)(H,15,16).

What are the key properties of 3-chloro-7-(chloromethoxycarbonylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

3-chloro-7-(chloromethoxycarbonylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 327.15 g/mol, XLogP of 0.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-7-(chloromethoxycarbonylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 123756663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).