3-(acetyloxymethyl)-7-[[(2E)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C16H17N5O7S2 — CID 13288065

About 3-(acetyloxymethyl)-7-[[(2E)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

3-(acetyloxymethyl)-7-[[(2E)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 13288065) has the molecular formula C16H17N5O7S2 and a molecular weight of 455.47 g/mol. Its IUPAC name is 3-(acetyloxymethyl)-7-[[(2E)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(acetyloxymethyl)-7-[[(2E)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 13288065
• Molecular Formula: C16H17N5O7S2
• Molecular Weight: 455.47 g/mol
• Exact Mass: 455.06
• IUPAC Name: 3-(acetyloxymethyl)-7-[[(2E)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]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)/C=N/OCc3csc(N)n3)C2SC1
• InChI: InChI=1S/C16H17N5O7S2/c1-7(22)27-3-8-5-29-14-11(13(24)21(14)12(8)15(25)26)20-10(23)2-18-28-4-9-6-30-16(17)19-9/h2,6,11,14H,3-5H2,1H3,(H2,17,19)(H,20,23)(H,25,26)/b18-2+
• InChIKey: CESAIVRXVDTUSX-LPRJTOQXSA-N
• XLogP: -0.47
• TPSA: 173.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.47
LogP ≤ 5	-0.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(acetyloxymethyl)-7-[[(2E)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 3-(acetyloxymethyl)-7-[[(2E)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 13288065) is 3-(acetyloxymethyl)-7-[[(2E)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]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-[[(2E)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 3-(acetyloxymethyl)-7-[[(2E)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]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)/C=N/OCc3csc(N)n3)C2SC1.

What is the InChIKey of 3-(acetyloxymethyl)-7-[[(2E)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is CESAIVRXVDTUSX-LPRJTOQXSA-N. The full InChI is InChI=1S/C16H17N5O7S2/c1-7(22)27-3-8-5-29-14-11(13(24)21(14)12(8)15(25)26)20-10(23)2-18-28-4-9-6-30-16(17)19-9/h2,6,11,14H,3-5H2,1H3,(H2,17,19)(H,20,23)(H,25,26)/b18-2+.

What are the key properties of 3-(acetyloxymethyl)-7-[[(2E)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

3-(acetyloxymethyl)-7-[[(2E)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 455.47 g/mol, XLogP of -0.47, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(acetyloxymethyl)-7-[[(2E)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 13288065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).