(6R,7R)-3-(acetyloxymethyl)-7-[[2-(2,2-dichloroacetyl)oxyimino-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H15Cl2N3O8S2 — CID 131711801

About (6R,7R)-3-(acetyloxymethyl)-7-[[2-(2,2-dichloroacetyl)oxyimino-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-(acetyloxymethyl)-7-[[2-(2,2-dichloroacetyl)oxyimino-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 131711801) has the molecular formula C18H15Cl2N3O8S2 and a molecular weight of 536.37 g/mol. Its IUPAC name is (6R,7R)-3-(acetyloxymethyl)-7-[[2-(2,2-dichloroacetyl)oxyimino-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-(acetyloxymethyl)-7-[[2-(2,2-dichloroacetyl)oxyimino-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 131711801
• Molecular Formula: C18H15Cl2N3O8S2
• Molecular Weight: 536.37 g/mol
• Exact Mass: 534.97
• IUPAC Name: (6R,7R)-3-(acetyloxymethyl)-7-[[2-(2,2-dichloroacetyl)oxyimino-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=NOC(=O)C(Cl)Cl)c3cccs3)[C@H]2SC1
• InChI: InChI=1S/C18H15Cl2N3O8S2/c1-7(24)30-5-8-6-33-16-11(15(26)23(16)12(8)17(27)28)21-14(25)10(9-3-2-4-32-9)22-31-18(29)13(19)20/h2-4,11,13,16H,5-6H2,1H3,(H,21,25)(H,27,28)/t11-,16-/m1/s1
• InChIKey: HFTBTCVBYUIPKL-BDJLRTHQSA-N
• XLogP: 1.10
• TPSA: 151.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.37
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[[2-(2,2-dichloroacetyl)oxyimino-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[[2-(2,2-dichloroacetyl)oxyimino-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 131711801) is (6R,7R)-3-(acetyloxymethyl)-7-[[2-(2,2-dichloroacetyl)oxyimino-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-3-(acetyloxymethyl)-7-[[2-(2,2-dichloroacetyl)oxyimino-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-3-(acetyloxymethyl)-7-[[2-(2,2-dichloroacetyl)oxyimino-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=NOC(=O)C(Cl)Cl)c3cccs3)[C@H]2SC1.

What is the InChIKey of (6R,7R)-3-(acetyloxymethyl)-7-[[2-(2,2-dichloroacetyl)oxyimino-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is HFTBTCVBYUIPKL-BDJLRTHQSA-N. The full InChI is InChI=1S/C18H15Cl2N3O8S2/c1-7(24)30-5-8-6-33-16-11(15(26)23(16)12(8)17(27)28)21-14(25)10(9-3-2-4-32-9)22-31-18(29)13(19)20/h2-4,11,13,16H,5-6H2,1H3,(H,21,25)(H,27,28)/t11-,16-/m1/s1.

What are the key properties of (6R,7R)-3-(acetyloxymethyl)-7-[[2-(2,2-dichloroacetyl)oxyimino-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-3-(acetyloxymethyl)-7-[[2-(2,2-dichloroacetyl)oxyimino-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 536.37 g/mol, XLogP of 1.10, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-(acetyloxymethyl)-7-[[2-(2,2-dichloroacetyl)oxyimino-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 131711801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).