3-[(6S,7R)-7-[[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-dimethyl-(1,3,4-oxadiazol-2-ylmethyl)azanium

C20H23FN9O6S2+ — CID 54115681

About 3-[(6S,7R)-7-[[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-dimethyl-(1,3,4-oxadiazol-2-ylmethyl)azanium

3-[(6S,7R)-7-[[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-dimethyl-(1,3,4-oxadiazol-2-ylmethyl)azanium (PubChem CID 54115681) has the molecular formula C20H23FN9O6S2+ and a molecular weight of 568.59 g/mol. Its IUPAC name is 3-[(6S,7R)-7-[[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-dimethyl-(1,3,4-oxadiazol-2-ylmethyl)azanium.

Molecular Properties

• Compound Name: 3-[(6S,7R)-7-[[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-dimethyl-(1,3,4-oxadiazol-2-ylmethyl)azanium
• PubChem CID: 54115681
• Molecular Formula: C20H23FN9O6S2+
• Molecular Weight: 568.59 g/mol
• Exact Mass: 568.12
• IUPAC Name: 3-[(6S,7R)-7-[[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-dimethyl-(1,3,4-oxadiazol-2-ylmethyl)azanium
• SMILES: C[N+](C)(CC=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=NOCF)c3nsc(N)n3)[C@@H]2SC1)Cc1nnco1
• InChI: InChI=1S/C20H22FN9O6S2/c1-30(2,6-11-26-23-9-35-11)5-3-4-10-7-37-18-13(17(32)29(18)14(10)19(33)34)24-16(31)12(27-36-8-21)15-25-20(22)38-28-15/h3-4,9,13,18H,5-8H2,1-2H3,(H3-,22,24,25,28,31,33,34)/p+1/t13-,18+/m1/s1
• InChIKey: NKEOWKQPLIGQMQ-ACJLOTCBSA-O
• XLogP: -0.28
• TPSA: 199.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.59
LogP ≤ 5	-0.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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 3-[(6S,7R)-7-[[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-dimethyl-(1,3,4-oxadiazol-2-ylmethyl)azanium?

The IUPAC name of 3-[(6S,7R)-7-[[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-dimethyl-(1,3,4-oxadiazol-2-ylmethyl)azanium (CID 54115681) is 3-[(6S,7R)-7-[[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-dimethyl-(1,3,4-oxadiazol-2-ylmethyl)azanium.

What is the SMILES notation for 3-[(6S,7R)-7-[[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-dimethyl-(1,3,4-oxadiazol-2-ylmethyl)azanium?

The canonical SMILES for 3-[(6S,7R)-7-[[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-dimethyl-(1,3,4-oxadiazol-2-ylmethyl)azanium is C[N+](C)(CC=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=NOCF)c3nsc(N)n3)[C@@H]2SC1)Cc1nnco1.

What is the InChIKey of 3-[(6S,7R)-7-[[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-dimethyl-(1,3,4-oxadiazol-2-ylmethyl)azanium?

The InChIKey is NKEOWKQPLIGQMQ-ACJLOTCBSA-O. The full InChI is InChI=1S/C20H22FN9O6S2/c1-30(2,6-11-26-23-9-35-11)5-3-4-10-7-37-18-13(17(32)29(18)14(10)19(33)34)24-16(31)12(27-36-8-21)15-25-20(22)38-28-15/h3-4,9,13,18H,5-8H2,1-2H3,(H3-,22,24,25,28,31,33,34)/p+1/t13-,18+/m1/s1.

What are the key properties of 3-[(6S,7R)-7-[[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-dimethyl-(1,3,4-oxadiazol-2-ylmethyl)azanium?

3-[(6S,7R)-7-[[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-dimethyl-(1,3,4-oxadiazol-2-ylmethyl)azanium has a molecular weight of 568.59 g/mol, XLogP of -0.28, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6S,7R)-7-[[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-dimethyl-(1,3,4-oxadiazol-2-ylmethyl)azanium is sourced from PubChem (CID 54115681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).