sodium (6S)-3-(1-acetyloxy-2-oxopropyl)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C18H19N6NaO8S2 — CID 88773281

About sodium (6S)-3-(1-acetyloxy-2-oxopropyl)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

sodium (6S)-3-(1-acetyloxy-2-oxopropyl)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88773281) has the molecular formula C18H19N6NaO8S2 and a molecular weight of 534.51 g/mol. Its IUPAC name is sodium (6S)-3-(1-acetyloxy-2-oxopropyl)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: sodium (6S)-3-(1-acetyloxy-2-oxopropyl)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88773281
• Molecular Formula: C18H19N6NaO8S2
• Molecular Weight: 534.51 g/mol
• Exact Mass: 534.06
• IUPAC Name: sodium (6S)-3-(1-acetyloxy-2-oxopropyl)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C(OC(C)=O)C(C)=O)CS[C@@H]12)c1nsc(N)n1.[Na+]
• InChI: InChI=1S/C18H20N6O8S2.Na/c1-4-31-22-9(13-21-18(19)34-23-13)14(27)20-10-15(28)24-11(17(29)30)8(5-33-16(10)24)12(6(2)25)32-7(3)26;/h10,12,16H,4-5H2,1-3H3,(H,20,27)(H,29,30)(H2,19,21,23);/q;+1/p-1/t10?,12?,16-;/m0./s1
• InChIKey: ACHVEHYMLJJXAQ-VRJDZXFQSA-M
• XLogP: -5.21
• TPSA: 206.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.51
LogP ≤ 5	-5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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 sodium (6S)-3-(1-acetyloxy-2-oxopropyl)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of sodium (6S)-3-(1-acetyloxy-2-oxopropyl)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88773281) is sodium (6S)-3-(1-acetyloxy-2-oxopropyl)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for sodium (6S)-3-(1-acetyloxy-2-oxopropyl)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for sodium (6S)-3-(1-acetyloxy-2-oxopropyl)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C(OC(C)=O)C(C)=O)CS[C@@H]12)c1nsc(N)n1.[Na+].

What is the InChIKey of sodium (6S)-3-(1-acetyloxy-2-oxopropyl)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is ACHVEHYMLJJXAQ-VRJDZXFQSA-M. The full InChI is InChI=1S/C18H20N6O8S2.Na/c1-4-31-22-9(13-21-18(19)34-23-13)14(27)20-10-15(28)24-11(17(29)30)8(5-33-16(10)24)12(6(2)25)32-7(3)26;/h10,12,16H,4-5H2,1-3H3,(H,20,27)(H,29,30)(H2,19,21,23);/q;+1/p-1/t10?,12?,16-;/m0./s1.

What are the key properties of sodium (6S)-3-(1-acetyloxy-2-oxopropyl)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

sodium (6S)-3-(1-acetyloxy-2-oxopropyl)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 534.51 g/mol, XLogP of -5.21, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (6S)-3-(1-acetyloxy-2-oxopropyl)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88773281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).