(4Z,6R)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-4-[(2,2,2-trichloroacetyl)oxymethylidene]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H15Cl3N2O7S — CID 70543700

About (4Z,6R)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-4-[(2,2,2-trichloroacetyl)oxymethylidene]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(4Z,6R)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-4-[(2,2,2-trichloroacetyl)oxymethylidene]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70543700) has the molecular formula C19H15Cl3N2O7S and a molecular weight of 521.76 g/mol. Its IUPAC name is (4Z,6R)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-4-[(2,2,2-trichloroacetyl)oxymethylidene]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4Z,6R)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-4-[(2,2,2-trichloroacetyl)oxymethylidene]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70543700
• Molecular Formula: C19H15Cl3N2O7S
• Molecular Weight: 521.76 g/mol
• Exact Mass: 519.97
• IUPAC Name: (4Z,6R)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-4-[(2,2,2-trichloroacetyl)oxymethylidene]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC1=C(C(=O)O)N2C(=O)C(NC(=O)COc3ccccc3)[C@H]2S/C1=C\OC(=O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C19H15Cl3N2O7S/c1-9-11(7-31-18(29)19(20,21)22)32-16-13(15(26)24(16)14(9)17(27)28)23-12(25)8-30-10-5-3-2-4-6-10/h2-7,13,16H,8H2,1H3,(H,23,25)(H,27,28)/b11-7-/t13?,16-/m1/s1
• InChIKey: URKUCDPTKFFYBK-BBHFKUOUSA-N
• XLogP: 2.58
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.76
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z,6R)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-4-[(2,2,2-trichloroacetyl)oxymethylidene]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (4Z,6R)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-4-[(2,2,2-trichloroacetyl)oxymethylidene]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70543700) is (4Z,6R)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-4-[(2,2,2-trichloroacetyl)oxymethylidene]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (4Z,6R)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-4-[(2,2,2-trichloroacetyl)oxymethylidene]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (4Z,6R)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-4-[(2,2,2-trichloroacetyl)oxymethylidene]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC1=C(C(=O)O)N2C(=O)C(NC(=O)COc3ccccc3)[C@H]2S/C1=C\OC(=O)C(Cl)(Cl)Cl.

What is the InChIKey of (4Z,6R)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-4-[(2,2,2-trichloroacetyl)oxymethylidene]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is URKUCDPTKFFYBK-BBHFKUOUSA-N. The full InChI is InChI=1S/C19H15Cl3N2O7S/c1-9-11(7-31-18(29)19(20,21)22)32-16-13(15(26)24(16)14(9)17(27)28)23-12(25)8-30-10-5-3-2-4-6-10/h2-7,13,16H,8H2,1H3,(H,23,25)(H,27,28)/b11-7-/t13?,16-/m1/s1.

What are the key properties of (4Z,6R)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-4-[(2,2,2-trichloroacetyl)oxymethylidene]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(4Z,6R)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-4-[(2,2,2-trichloroacetyl)oxymethylidene]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 521.76 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z,6R)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-4-[(2,2,2-trichloroacetyl)oxymethylidene]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70543700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).