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

C21H19N3O7S2 — CID 22819846

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

(6R,7S)-3-(acetyloxymethyl)-8-oxo-7-phenoxy-7-[[2-(1,3-thiazol-5-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22819846) has the molecular formula C21H19N3O7S2 and a molecular weight of 489.53 g/mol. Its IUPAC name is (6R,7S)-3-(acetyloxymethyl)-8-oxo-7-phenoxy-7-[[2-(1,3-thiazol-5-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7S)-3-(acetyloxymethyl)-8-oxo-7-phenoxy-7-[[2-(1,3-thiazol-5-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22819846
• Molecular Formula: C21H19N3O7S2
• Molecular Weight: 489.53 g/mol
• Exact Mass: 489.07
• IUPAC Name: (6R,7S)-3-(acetyloxymethyl)-8-oxo-7-phenoxy-7-[[2-(1,3-thiazol-5-yl)acetyl]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@](NC(=O)Cc3cncs3)(Oc3ccccc3)[C@H]2SC1
• InChI: InChI=1S/C21H19N3O7S2/c1-12(25)30-9-13-10-32-20-21(31-14-5-3-2-4-6-14,19(29)24(20)17(13)18(27)28)23-16(26)7-15-8-22-11-33-15/h2-6,8,11,20H,7,9-10H2,1H3,(H,23,26)(H,27,28)/t20-,21+/m1/s1
• InChIKey: HFFRFGWCQLFZMI-RTWAWAEBSA-N
• XLogP: 1.39
• TPSA: 135.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.53
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-3-(acetyloxymethyl)-8-oxo-7-phenoxy-7-[[2-(1,3-thiazol-5-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7S)-3-(acetyloxymethyl)-8-oxo-7-phenoxy-7-[[2-(1,3-thiazol-5-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22819846) is (6R,7S)-3-(acetyloxymethyl)-8-oxo-7-phenoxy-7-[[2-(1,3-thiazol-5-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7S)-3-(acetyloxymethyl)-8-oxo-7-phenoxy-7-[[2-(1,3-thiazol-5-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7S)-3-(acetyloxymethyl)-8-oxo-7-phenoxy-7-[[2-(1,3-thiazol-5-yl)acetyl]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@](NC(=O)Cc3cncs3)(Oc3ccccc3)[C@H]2SC1.

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

The InChIKey is HFFRFGWCQLFZMI-RTWAWAEBSA-N. The full InChI is InChI=1S/C21H19N3O7S2/c1-12(25)30-9-13-10-32-20-21(31-14-5-3-2-4-6-14,19(29)24(20)17(13)18(27)28)23-16(26)7-15-8-22-11-33-15/h2-6,8,11,20H,7,9-10H2,1H3,(H,23,26)(H,27,28)/t20-,21+/m1/s1.

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

(6R,7S)-3-(acetyloxymethyl)-8-oxo-7-phenoxy-7-[[2-(1,3-thiazol-5-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 489.53 g/mol, XLogP of 1.39, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S)-3-(acetyloxymethyl)-8-oxo-7-phenoxy-7-[[2-(1,3-thiazol-5-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22819846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).