(2-amino-2-oxoethyl)-[(E)-3-[(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-diethylazanium

C21H28FN8O6S2+ — CID 15167524

About (2-amino-2-oxoethyl)-[(E)-3-[(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-diethylazanium

(2-amino-2-oxoethyl)-[(E)-3-[(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-diethylazanium (PubChem CID 15167524) has the molecular formula C21H28FN8O6S2+ and a molecular weight of 571.64 g/mol. Its IUPAC name is (2-amino-2-oxoethyl)-[(E)-3-[(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-diethylazanium.

Molecular Properties

• Compound Name: (2-amino-2-oxoethyl)-[(E)-3-[(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-diethylazanium
• PubChem CID: 15167524
• Molecular Formula: C21H28FN8O6S2+
• Molecular Weight: 571.64 g/mol
• Exact Mass: 571.16
• IUPAC Name: (2-amino-2-oxoethyl)-[(E)-3-[(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-diethylazanium
• SMILES: CC[N+](CC)(C/C=C/C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCF)c3nsc(N)n3)[C@H]2SC1)CC(N)=O
• InChI: InChI=1S/C21H27FN8O6S2/c1-3-30(4-2,8-12(23)31)7-5-6-11-9-37-19-14(18(33)29(19)15(11)20(34)35)25-17(32)13(27-36-10-22)16-26-21(24)38-28-16/h5-6,14,19H,3-4,7-10H2,1-2H3,(H5-,23,24,25,26,28,31,32,34,35)/p+1/b6-5+,27-13-/t14-,19-/m1/s1
• InChIKey: AFVRAUHMFOWYDQ-GKFDUHQISA-O
• XLogP: -0.60
• TPSA: 203.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.64
LogP ≤ 5	-0.60
H-Bond Donors ≤ 5	4
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl)-[(E)-3-[(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-diethylazanium?

The IUPAC name of (2-amino-2-oxoethyl)-[(E)-3-[(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-diethylazanium (CID 15167524) is (2-amino-2-oxoethyl)-[(E)-3-[(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-diethylazanium.

What is the SMILES notation for (2-amino-2-oxoethyl)-[(E)-3-[(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-diethylazanium?

The canonical SMILES for (2-amino-2-oxoethyl)-[(E)-3-[(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-diethylazanium is CC[N+](CC)(C/C=C/C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCF)c3nsc(N)n3)[C@H]2SC1)CC(N)=O.

What is the InChIKey of (2-amino-2-oxoethyl)-[(E)-3-[(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-diethylazanium?

The InChIKey is AFVRAUHMFOWYDQ-GKFDUHQISA-O. The full InChI is InChI=1S/C21H27FN8O6S2/c1-3-30(4-2,8-12(23)31)7-5-6-11-9-37-19-14(18(33)29(19)15(11)20(34)35)25-17(32)13(27-36-10-22)16-26-21(24)38-28-16/h5-6,14,19H,3-4,7-10H2,1-2H3,(H5-,23,24,25,26,28,31,32,34,35)/p+1/b6-5+,27-13-/t14-,19-/m1/s1.

What are the key properties of (2-amino-2-oxoethyl)-[(E)-3-[(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-diethylazanium?

(2-amino-2-oxoethyl)-[(E)-3-[(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-diethylazanium has a molecular weight of 571.64 g/mol, XLogP of -0.60, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2-amino-2-oxoethyl)-[(E)-3-[(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-diethylazanium is sourced from PubChem (CID 15167524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).