1-propan-2-yloxycarbonyloxyethyl (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C19H21FN6O9S2 — CID 91398952

About 1-propan-2-yloxycarbonyloxyethyl (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

1-propan-2-yloxycarbonyloxyethyl (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 91398952) has the molecular formula C19H21FN6O9S2 and a molecular weight of 560.54 g/mol. Its IUPAC name is 1-propan-2-yloxycarbonyloxyethyl (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 1-propan-2-yloxycarbonyloxyethyl (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 91398952
• Molecular Formula: C19H21FN6O9S2
• Molecular Weight: 560.54 g/mol
• Exact Mass: 560.08
• IUPAC Name: 1-propan-2-yloxycarbonyloxyethyl (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(C)OC(=O)OC(C)OC(=O)C1=C(C=O)CS[C@@H]2[C@H](NC(=O)C(=NOCF)c3nsc(N)n3)C(=O)N12
• InChI: InChI=1S/C19H21FN6O9S2/c1-7(2)33-19(31)35-8(3)34-17(30)12-9(4-27)5-36-16-11(15(29)26(12)16)22-14(28)10(24-32-6-20)13-23-18(21)37-25-13/h4,7-8,11,16H,5-6H2,1-3H3,(H,22,28)(H2,21,23,25)/t8?,11-,16-/m1/s1
• InChIKey: PNKXCUWVRFUBAQ-IXXMUXJMSA-N
• XLogP: 0.07
• TPSA: 201.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.54
LogP ≤ 5	0.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 1-propan-2-yloxycarbonyloxyethyl (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of 1-propan-2-yloxycarbonyloxyethyl (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 91398952) is 1-propan-2-yloxycarbonyloxyethyl (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for 1-propan-2-yloxycarbonyloxyethyl (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for 1-propan-2-yloxycarbonyloxyethyl (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(C)OC(=O)OC(C)OC(=O)C1=C(C=O)CS[C@@H]2[C@H](NC(=O)C(=NOCF)c3nsc(N)n3)C(=O)N12.

What is the InChIKey of 1-propan-2-yloxycarbonyloxyethyl (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is PNKXCUWVRFUBAQ-IXXMUXJMSA-N. The full InChI is InChI=1S/C19H21FN6O9S2/c1-7(2)33-19(31)35-8(3)34-17(30)12-9(4-27)5-36-16-11(15(29)26(12)16)22-14(28)10(24-32-6-20)13-23-18(21)37-25-13/h4,7-8,11,16H,5-6H2,1-3H3,(H,22,28)(H2,21,23,25)/t8?,11-,16-/m1/s1.

What are the key properties of 1-propan-2-yloxycarbonyloxyethyl (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

1-propan-2-yloxycarbonyloxyethyl (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 560.54 g/mol, XLogP of 0.07, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-propan-2-yloxycarbonyloxyethyl (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 91398952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).