3-(acetyloxymethyl)-7-[[2-(dimethylcarbamothioylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C15H19N3O6S3 — CID 3006690

About 3-(acetyloxymethyl)-7-[[2-(dimethylcarbamothioylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

3-(acetyloxymethyl)-7-[[2-(dimethylcarbamothioylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 3006690) has the molecular formula C15H19N3O6S3 and a molecular weight of 433.53 g/mol. Its IUPAC name is 3-(acetyloxymethyl)-7-[[2-(dimethylcarbamothioylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(acetyloxymethyl)-7-[[2-(dimethylcarbamothioylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 3006690
• Molecular Formula: C15H19N3O6S3
• Molecular Weight: 433.53 g/mol
• Exact Mass: 433.04
• IUPAC Name: 3-(acetyloxymethyl)-7-[[2-(dimethylcarbamothioylsulfanyl)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(NC(=O)CSC(=S)N(C)C)C2SC1
• InChI: InChI=1S/C15H19N3O6S3/c1-7(19)24-4-8-5-26-13-10(12(21)18(13)11(8)14(22)23)16-9(20)6-27-15(25)17(2)3/h10,13H,4-6H2,1-3H3,(H,16,20)(H,22,23)
• InChIKey: LOYJFSHTRAAGHY-UHFFFAOYSA-N
• XLogP: -0.13
• TPSA: 116.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.53
LogP ≤ 5	-0.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(acetyloxymethyl)-7-[[2-(dimethylcarbamothioylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 3-(acetyloxymethyl)-7-[[2-(dimethylcarbamothioylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 3006690) is 3-(acetyloxymethyl)-7-[[2-(dimethylcarbamothioylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 3-(acetyloxymethyl)-7-[[2-(dimethylcarbamothioylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 3-(acetyloxymethyl)-7-[[2-(dimethylcarbamothioylsulfanyl)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(NC(=O)CSC(=S)N(C)C)C2SC1.

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

The InChIKey is LOYJFSHTRAAGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O6S3/c1-7(19)24-4-8-5-26-13-10(12(21)18(13)11(8)14(22)23)16-9(20)6-27-15(25)17(2)3/h10,13H,4-6H2,1-3H3,(H,16,20)(H,22,23).

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

3-(acetyloxymethyl)-7-[[2-(dimethylcarbamothioylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 433.53 g/mol, XLogP of -0.13, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(acetyloxymethyl)-7-[[2-(dimethylcarbamothioylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 3006690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).