(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyiminomethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H17FN8O9S2 — CID 163288661

About (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyiminomethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyiminomethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 163288661) has the molecular formula C19H17FN8O9S2 and a molecular weight of 584.52 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyiminomethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyiminomethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 163288661
• Molecular Formula: C19H17FN8O9S2
• Molecular Weight: 584.52 g/mol
• Exact Mass: 584.05
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyiminomethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Nc1nc(/C(=N/OCF)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(C=NOCc4cc(=O)c(O)cn4O)CS[C@H]23)ns1
• InChI: InChI=1S/C19H17FN8O9S2/c20-6-37-25-11(14-24-19(21)39-26-14)15(31)23-12-16(32)28-13(18(33)34)7(5-38-17(12)28)2-22-36-4-8-1-9(29)10(30)3-27(8)35/h1-3,12,17,30,35H,4-6H2,(H,23,31)(H,33,34)(H2,21,24,26)/b22-2?,25-11-/t12-,17-/m1/s1
• InChIKey: AWJJHEMWHZLXJE-VEVNANDASA-N
• XLogP: -1.19
• TPSA: 244.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.52
LogP ≤ 5	-1.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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]-3-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyiminomethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyiminomethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 163288661) is (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyiminomethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyiminomethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyiminomethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Nc1nc(/C(=N/OCF)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(C=NOCc4cc(=O)c(O)cn4O)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]-3-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyiminomethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is AWJJHEMWHZLXJE-VEVNANDASA-N. The full InChI is InChI=1S/C19H17FN8O9S2/c20-6-37-25-11(14-24-19(21)39-26-14)15(31)23-12-16(32)28-13(18(33)34)7(5-38-17(12)28)2-22-36-4-8-1-9(29)10(30)3-27(8)35/h1-3,12,17,30,35H,4-6H2,(H,23,31)(H,33,34)(H2,21,24,26)/b22-2?,25-11-/t12-,17-/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]-3-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyiminomethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyiminomethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 584.52 g/mol, XLogP of -1.19, 10 rotatable bonds, 5 hydrogen bond donors, and 16 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]-3-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyiminomethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 163288661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).