(6R,7S)-3-(acetyloxymethyl)-7-[[2-methoxyimino-2-[2-[(2-phenoxyacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C24H23N5O9S2 — CID 54328939

About (6R,7S)-3-(acetyloxymethyl)-7-[[2-methoxyimino-2-[2-[(2-phenoxyacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7S)-3-(acetyloxymethyl)-7-[[2-methoxyimino-2-[2-[(2-phenoxyacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54328939) has the molecular formula C24H23N5O9S2 and a molecular weight of 589.61 g/mol. Its IUPAC name is (6R,7S)-3-(acetyloxymethyl)-7-[[2-methoxyimino-2-[2-[(2-phenoxyacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7S)-3-(acetyloxymethyl)-7-[[2-methoxyimino-2-[2-[(2-phenoxyacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54328939
• Molecular Formula: C24H23N5O9S2
• Molecular Weight: 589.61 g/mol
• Exact Mass: 589.09
• IUPAC Name: (6R,7S)-3-(acetyloxymethyl)-7-[[2-methoxyimino-2-[2-[(2-phenoxyacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CON=C(C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(NC(=O)COc2ccccc2)n1
• InChI: InChI=1S/C24H23N5O9S2/c1-12(30)37-8-13-10-39-22-18(21(33)29(22)19(13)23(34)35)27-20(32)17(28-36-2)15-11-40-24(25-15)26-16(31)9-38-14-6-4-3-5-7-14/h3-7,11,18,22H,8-10H2,1-2H3,(H,27,32)(H,34,35)(H,25,26,31)/t18-,22+/m0/s1
• InChIKey: SWYYDJZWUWLOAR-PGRDOPGGSA-N
• XLogP: 0.81
• TPSA: 185.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.61
LogP ≤ 5	0.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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 (6R,7S)-3-(acetyloxymethyl)-7-[[2-methoxyimino-2-[2-[(2-phenoxyacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7S)-3-(acetyloxymethyl)-7-[[2-methoxyimino-2-[2-[(2-phenoxyacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54328939) is (6R,7S)-3-(acetyloxymethyl)-7-[[2-methoxyimino-2-[2-[(2-phenoxyacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7S)-3-(acetyloxymethyl)-7-[[2-methoxyimino-2-[2-[(2-phenoxyacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7S)-3-(acetyloxymethyl)-7-[[2-methoxyimino-2-[2-[(2-phenoxyacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CON=C(C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(NC(=O)COc2ccccc2)n1.

What is the InChIKey of (6R,7S)-3-(acetyloxymethyl)-7-[[2-methoxyimino-2-[2-[(2-phenoxyacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is SWYYDJZWUWLOAR-PGRDOPGGSA-N. The full InChI is InChI=1S/C24H23N5O9S2/c1-12(30)37-8-13-10-39-22-18(21(33)29(22)19(13)23(34)35)27-20(32)17(28-36-2)15-11-40-24(25-15)26-16(31)9-38-14-6-4-3-5-7-14/h3-7,11,18,22H,8-10H2,1-2H3,(H,27,32)(H,34,35)(H,25,26,31)/t18-,22+/m0/s1.

What are the key properties of (6R,7S)-3-(acetyloxymethyl)-7-[[2-methoxyimino-2-[2-[(2-phenoxyacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7S)-3-(acetyloxymethyl)-7-[[2-methoxyimino-2-[2-[(2-phenoxyacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 589.61 g/mol, XLogP of 0.81, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S)-3-(acetyloxymethyl)-7-[[2-methoxyimino-2-[2-[(2-phenoxyacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54328939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).