(6R,7R)-3-(acetyloxymethyl)-7-[[2-(1,3-dithiolan-2-ylimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C15H17N3O6S3 — CID 54193402

About (6R,7R)-3-(acetyloxymethyl)-7-[[2-(1,3-dithiolan-2-ylimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-(acetyloxymethyl)-7-[[2-(1,3-dithiolan-2-ylimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54193402) has the molecular formula C15H17N3O6S3 and a molecular weight of 431.52 g/mol. Its IUPAC name is (6R,7R)-3-(acetyloxymethyl)-7-[[2-(1,3-dithiolan-2-ylimino)acetyl]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-(1,3-dithiolan-2-ylimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54193402
• Molecular Formula: C15H17N3O6S3
• Molecular Weight: 431.52 g/mol
• Exact Mass: 431.03
• IUPAC Name: (6R,7R)-3-(acetyloxymethyl)-7-[[2-(1,3-dithiolan-2-ylimino)acetyl]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=NC3SCCS3)[C@H]2SC1
• InChI: InChI=1S/C15H17N3O6S3/c1-7(19)24-5-8-6-27-13-10(12(21)18(13)11(8)14(22)23)17-9(20)4-16-15-25-2-3-26-15/h4,10,13,15H,2-3,5-6H2,1H3,(H,17,20)(H,22,23)/t10-,13-/m1/s1
• InChIKey: PKBYCMQKUCURGD-ZWNOBZJWSA-N
• XLogP: 0.12
• TPSA: 125.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.52
LogP ≤ 5	0.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[[2-(1,3-dithiolan-2-ylimino)acetyl]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-(1,3-dithiolan-2-ylimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54193402) is (6R,7R)-3-(acetyloxymethyl)-7-[[2-(1,3-dithiolan-2-ylimino)acetyl]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-(1,3-dithiolan-2-ylimino)acetyl]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-(1,3-dithiolan-2-ylimino)acetyl]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=NC3SCCS3)[C@H]2SC1.

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

The InChIKey is PKBYCMQKUCURGD-ZWNOBZJWSA-N. The full InChI is InChI=1S/C15H17N3O6S3/c1-7(19)24-5-8-6-27-13-10(12(21)18(13)11(8)14(22)23)17-9(20)4-16-15-25-2-3-26-15/h4,10,13,15H,2-3,5-6H2,1H3,(H,17,20)(H,22,23)/t10-,13-/m1/s1.

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

(6R,7R)-3-(acetyloxymethyl)-7-[[2-(1,3-dithiolan-2-ylimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 431.52 g/mol, XLogP of 0.12, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-(acetyloxymethyl)-7-[[2-(1,3-dithiolan-2-ylimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54193402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).