(7S)-3-(acetyloxymethyl)-8-oxo-7-[[2-[[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]amino]-2-thiophen-2-ylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C21H20N4O10S2 — CID 70588022

About (7S)-3-(acetyloxymethyl)-8-oxo-7-[[2-[[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]amino]-2-thiophen-2-ylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(7S)-3-(acetyloxymethyl)-8-oxo-7-[[2-[[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]amino]-2-thiophen-2-ylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70588022) has the molecular formula C21H20N4O10S2 and a molecular weight of 552.54 g/mol. Its IUPAC name is (7S)-3-(acetyloxymethyl)-8-oxo-7-[[2-[[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]amino]-2-thiophen-2-ylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (7S)-3-(acetyloxymethyl)-8-oxo-7-[[2-[[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]amino]-2-thiophen-2-ylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70588022
• Molecular Formula: C21H20N4O10S2
• Molecular Weight: 552.54 g/mol
• Exact Mass: 552.06
• IUPAC Name: (7S)-3-(acetyloxymethyl)-8-oxo-7-[[2-[[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]amino]-2-thiophen-2-ylacetyl]amino]-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(NC(=O)C(=O)N3CCOC3=O)c3cccs3)C2SC1
• InChI: InChI=1S/C21H20N4O10S2/c1-9(26)35-7-10-8-37-19-13(17(29)25(19)14(10)20(31)32)23-15(27)12(11-3-2-6-36-11)22-16(28)18(30)24-4-5-34-21(24)33/h2-3,6,12-13,19H,4-5,7-8H2,1H3,(H,22,28)(H,23,27)(H,31,32)/t12?,13-,19?/m0/s1
• InChIKey: DZSYKCYMSUCJPK-MLZJXEJWSA-N
• XLogP: -0.81
• TPSA: 188.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.54
LogP ≤ 5	-0.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (7S)-3-(acetyloxymethyl)-8-oxo-7-[[2-[[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]amino]-2-thiophen-2-ylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70588022) is (7S)-3-(acetyloxymethyl)-8-oxo-7-[[2-[[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]amino]-2-thiophen-2-ylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (7S)-3-(acetyloxymethyl)-8-oxo-7-[[2-[[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]amino]-2-thiophen-2-ylacetyl]amino]-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(NC(=O)C(=O)N3CCOC3=O)c3cccs3)C2SC1.

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

The InChIKey is DZSYKCYMSUCJPK-MLZJXEJWSA-N. The full InChI is InChI=1S/C21H20N4O10S2/c1-9(26)35-7-10-8-37-19-13(17(29)25(19)14(10)20(31)32)23-15(27)12(11-3-2-6-36-11)22-16(28)18(30)24-4-5-34-21(24)33/h2-3,6,12-13,19H,4-5,7-8H2,1H3,(H,22,28)(H,23,27)(H,31,32)/t12?,13-,19?/m0/s1.

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

(7S)-3-(acetyloxymethyl)-8-oxo-7-[[2-[[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]amino]-2-thiophen-2-ylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 552.54 g/mol, XLogP of -0.81, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-3-(acetyloxymethyl)-8-oxo-7-[[2-[[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]amino]-2-thiophen-2-ylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70588022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).