(6S)-7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride

C8H10Cl2N2O3S — CID 67743604

About (6S)-7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride

(6S)-7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride (PubChem CID 67743604) has the molecular formula C8H10Cl2N2O3S and a molecular weight of 285.15 g/mol. Its IUPAC name is (6S)-7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: (6S)-7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
• PubChem CID: 67743604
• Molecular Formula: C8H10Cl2N2O3S
• Molecular Weight: 285.15 g/mol
• Exact Mass: 283.98
• IUPAC Name: (6S)-7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
• SMILES: Cl.NC1C(=O)N2C(C(=O)O)=C(CCl)CS[C@@H]12
• InChI: InChI=1S/C8H9ClN2O3S.ClH/c9-1-3-2-15-7-4(10)6(12)11(7)5(3)8(13)14;/h4,7H,1-2,10H2,(H,13,14);1H/t4?,7-;/m0./s1
• InChIKey: UHXGEGCCVRMNJH-KNRDRBAASA-N
• XLogP: 0.23
• TPSA: 83.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	285.15
LogP ≤ 5	0.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride?

The IUPAC name of (6S)-7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride (CID 67743604) is (6S)-7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride.

What is the SMILES notation for (6S)-7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride?

The canonical SMILES for (6S)-7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride is Cl.NC1C(=O)N2C(C(=O)O)=C(CCl)CS[C@@H]12.

What is the InChIKey of (6S)-7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride?

The InChIKey is UHXGEGCCVRMNJH-KNRDRBAASA-N. The full InChI is InChI=1S/C8H9ClN2O3S.ClH/c9-1-3-2-15-7-4(10)6(12)11(7)5(3)8(13)14;/h4,7H,1-2,10H2,(H,13,14);1H/t4?,7-;/m0./s1.

What are the key properties of (6S)-7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride?

(6S)-7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride has a molecular weight of 285.15 g/mol, XLogP of 0.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 67743604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).