(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-8-oxo-3-[(E)-3-[tris(2-hydroxyethyl)azaniumyl]prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C21H28FN7O8S2 — CID 15167617

About (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-8-oxo-3-[(E)-3-[tris(2-hydroxyethyl)azaniumyl]prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-8-oxo-3-[(E)-3-[tris(2-hydroxyethyl)azaniumyl]prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 15167617) has the molecular formula C21H28FN7O8S2 and a molecular weight of 589.63 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-8-oxo-3-[(E)-3-[tris(2-hydroxyethyl)azaniumyl]prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-8-oxo-3-[(E)-3-[tris(2-hydroxyethyl)azaniumyl]prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 15167617
• Molecular Formula: C21H28FN7O8S2
• Molecular Weight: 589.63 g/mol
• Exact Mass: 589.14
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-8-oxo-3-[(E)-3-[tris(2-hydroxyethyl)azaniumyl]prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: Nc1nc(/C(=N/OCF)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(/C=C/C[N+](CCO)(CCO)CCO)CS[C@H]23)ns1
• InChI: InChI=1S/C21H28FN7O8S2/c22-11-37-26-13(16-25-21(23)39-27-16)17(33)24-14-18(34)28-15(20(35)36)12(10-38-19(14)28)2-1-3-29(4-7-30,5-8-31)6-9-32/h1-2,14,19,30-32H,3-11H2,(H3-,23,24,25,27,33,35,36)/b2-1+,26-13-/t14-,19-/m1/s1
• InChIKey: HSOMNIQGJPQTSM-VZXJSXOSSA-N
• XLogP: -3.48
• TPSA: 223.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.63
LogP ≤ 5	-3.48
H-Bond Donors ≤ 5	5
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-8-oxo-3-[(E)-3-[tris(2-hydroxyethyl)azaniumyl]prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 15167617) is (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-8-oxo-3-[(E)-3-[tris(2-hydroxyethyl)azaniumyl]prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-8-oxo-3-[(E)-3-[tris(2-hydroxyethyl)azaniumyl]prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Nc1nc(/C(=N/OCF)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(/C=C/C[N+](CCO)(CCO)CCO)CS[C@H]23)ns1.

What is the InChIKey of (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-8-oxo-3-[(E)-3-[tris(2-hydroxyethyl)azaniumyl]prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is HSOMNIQGJPQTSM-VZXJSXOSSA-N. The full InChI is InChI=1S/C21H28FN7O8S2/c22-11-37-26-13(16-25-21(23)39-27-16)17(33)24-14-18(34)28-15(20(35)36)12(10-38-19(14)28)2-1-3-29(4-7-30,5-8-31)6-9-32/h1-2,14,19,30-32H,3-11H2,(H3-,23,24,25,27,33,35,36)/b2-1+,26-13-/t14-,19-/m1/s1.

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

(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-8-oxo-3-[(E)-3-[tris(2-hydroxyethyl)azaniumyl]prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 589.63 g/mol, XLogP of -3.48, 15 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-8-oxo-3-[(E)-3-[tris(2-hydroxyethyl)azaniumyl]prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 15167617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).