3-(bromomethyl)-3-(chloromethyl)-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C11H12BrClN6O4S — CID 56973795

About 3-(bromomethyl)-3-(chloromethyl)-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

3-(bromomethyl)-3-(chloromethyl)-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 56973795) has the molecular formula C11H12BrClN6O4S and a molecular weight of 439.68 g/mol. Its IUPAC name is 3-(bromomethyl)-3-(chloromethyl)-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(bromomethyl)-3-(chloromethyl)-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 56973795
• Molecular Formula: C11H12BrClN6O4S
• Molecular Weight: 439.68 g/mol
• Exact Mass: 437.95
• IUPAC Name: 3-(bromomethyl)-3-(chloromethyl)-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: O=C(Cn1cnnn1)NC1C(=O)N2C1SC(CCl)(CBr)C2C(=O)O
• InChI: InChI=1S/C11H12BrClN6O4S/c12-2-11(3-13)7(10(22)23)19-8(21)6(9(19)24-11)15-5(20)1-18-4-14-16-17-18/h4,6-7,9H,1-3H2,(H,15,20)(H,22,23)
• InChIKey: CYRVEIRASXKLIM-UHFFFAOYSA-N
• XLogP: -1.10
• TPSA: 130.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.68
LogP ≤ 5	-1.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-3-(chloromethyl)-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The IUPAC name of 3-(bromomethyl)-3-(chloromethyl)-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 56973795) is 3-(bromomethyl)-3-(chloromethyl)-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

What is the SMILES notation for 3-(bromomethyl)-3-(chloromethyl)-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The canonical SMILES for 3-(bromomethyl)-3-(chloromethyl)-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is O=C(Cn1cnnn1)NC1C(=O)N2C1SC(CCl)(CBr)C2C(=O)O.

What is the InChIKey of 3-(bromomethyl)-3-(chloromethyl)-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The InChIKey is CYRVEIRASXKLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClN6O4S/c12-2-11(3-13)7(10(22)23)19-8(21)6(9(19)24-11)15-5(20)1-18-4-14-16-17-18/h4,6-7,9H,1-3H2,(H,15,20)(H,22,23).

What are the key properties of 3-(bromomethyl)-3-(chloromethyl)-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

3-(bromomethyl)-3-(chloromethyl)-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 439.68 g/mol, XLogP of -1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(bromomethyl)-3-(chloromethyl)-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 56973795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).