(6S)-7-[[4-bromo-3-oxo-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethoxy]iminobutanoyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C17H15BrCl3N3O8S — CID 57057589

About (6S)-7-[[4-bromo-3-oxo-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethoxy]iminobutanoyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[4-bromo-3-oxo-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethoxy]iminobutanoyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57057589) has the molecular formula C17H15BrCl3N3O8S and a molecular weight of 607.65 g/mol. Its IUPAC name is (6S)-7-[[4-bromo-3-oxo-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethoxy]iminobutanoyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[[4-bromo-3-oxo-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethoxy]iminobutanoyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 57057589
• Molecular Formula: C17H15BrCl3N3O8S
• Molecular Weight: 607.65 g/mol
• Exact Mass: 604.88
• IUPAC Name: (6S)-7-[[4-bromo-3-oxo-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethoxy]iminobutanoyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOCC(=O)OCC(Cl)(Cl)Cl)C(=O)CBr)[C@@H]2SC1
• InChI: InChI=1S/C17H15BrCl3N3O8S/c1-2-7-5-33-15-11(14(28)24(15)12(7)16(29)30)22-13(27)10(8(25)3-18)23-32-4-9(26)31-6-17(19,20)21/h2,11,15H,1,3-6H2,(H,22,27)(H,29,30)/t11?,15-/m0/s1
• InChIKey: IHRKKJNQAIUQSA-MHTVFEQDSA-N
• XLogP: 1.16
• TPSA: 151.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.65
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[4-bromo-3-oxo-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethoxy]iminobutanoyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-[[4-bromo-3-oxo-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethoxy]iminobutanoyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57057589) is (6S)-7-[[4-bromo-3-oxo-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethoxy]iminobutanoyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-7-[[4-bromo-3-oxo-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethoxy]iminobutanoyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-7-[[4-bromo-3-oxo-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethoxy]iminobutanoyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOCC(=O)OCC(Cl)(Cl)Cl)C(=O)CBr)[C@@H]2SC1.

What is the InChIKey of (6S)-7-[[4-bromo-3-oxo-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethoxy]iminobutanoyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is IHRKKJNQAIUQSA-MHTVFEQDSA-N. The full InChI is InChI=1S/C17H15BrCl3N3O8S/c1-2-7-5-33-15-11(14(28)24(15)12(7)16(29)30)22-13(27)10(8(25)3-18)23-32-4-9(26)31-6-17(19,20)21/h2,11,15H,1,3-6H2,(H,22,27)(H,29,30)/t11?,15-/m0/s1.

What are the key properties of (6S)-7-[[4-bromo-3-oxo-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethoxy]iminobutanoyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-7-[[4-bromo-3-oxo-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethoxy]iminobutanoyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 607.65 g/mol, XLogP of 1.16, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[4-bromo-3-oxo-2-[2-oxo-2-(2,2,2-trichloroethoxy)ethoxy]iminobutanoyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57057589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).