(6S)-3,4-bis(bromomethyl)-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C17H16Br2N2O5S — CID 70552360

About (6S)-3,4-bis(bromomethyl)-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-3,4-bis(bromomethyl)-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70552360) has the molecular formula C17H16Br2N2O5S and a molecular weight of 520.20 g/mol. Its IUPAC name is (6S)-3,4-bis(bromomethyl)-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-3,4-bis(bromomethyl)-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70552360
• Molecular Formula: C17H16Br2N2O5S
• Molecular Weight: 520.20 g/mol
• Exact Mass: 517.91
• IUPAC Name: (6S)-3,4-bis(bromomethyl)-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(Cc1ccccc1)NC1C(=O)N2C(C(=O)O)=C(CBr)C(CBr)S(=O)[C@@H]12
• InChI: InChI=1S/C17H16Br2N2O5S/c18-7-10-11(8-19)27(26)16-13(15(23)21(16)14(10)17(24)25)20-12(22)6-9-4-2-1-3-5-9/h1-5,11,13,16H,6-8H2,(H,20,22)(H,24,25)/t11?,13?,16-,27?/m0/s1
• InChIKey: QLZJGFUQWUBJEX-CTOKRGCSSA-N
• XLogP: 1.14
• TPSA: 103.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.20
LogP ≤ 5	1.14
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)-3,4-bis(bromomethyl)-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-3,4-bis(bromomethyl)-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70552360) is (6S)-3,4-bis(bromomethyl)-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-3,4-bis(bromomethyl)-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-3,4-bis(bromomethyl)-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(Cc1ccccc1)NC1C(=O)N2C(C(=O)O)=C(CBr)C(CBr)S(=O)[C@@H]12.

What is the InChIKey of (6S)-3,4-bis(bromomethyl)-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is QLZJGFUQWUBJEX-CTOKRGCSSA-N. The full InChI is InChI=1S/C17H16Br2N2O5S/c18-7-10-11(8-19)27(26)16-13(15(23)21(16)14(10)17(24)25)20-12(22)6-9-4-2-1-3-5-9/h1-5,11,13,16H,6-8H2,(H,20,22)(H,24,25)/t11?,13?,16-,27?/m0/s1.

What are the key properties of (6S)-3,4-bis(bromomethyl)-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-3,4-bis(bromomethyl)-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 520.20 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3,4-bis(bromomethyl)-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70552360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).