2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)-N-(9-hydroxy-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-5-yl)acetamide

C13H11FN6O6S2 — CID 91245557

About 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)-N-(9-hydroxy-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-5-yl)acetamide

2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)-N-(9-hydroxy-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-5-yl)acetamide (PubChem CID 91245557) has the molecular formula C13H11FN6O6S2 and a molecular weight of 430.40 g/mol. Its IUPAC name is 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)-N-(9-hydroxy-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-5-yl)acetamide.

Molecular Properties

• Compound Name: 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)-N-(9-hydroxy-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-5-yl)acetamide
• PubChem CID: 91245557
• Molecular Formula: C13H11FN6O6S2
• Molecular Weight: 430.40 g/mol
• Exact Mass: 430.02
• IUPAC Name: 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)-N-(9-hydroxy-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-5-yl)acetamide
• SMILES: Nc1nc(C(=NOCF)C(=O)NC23CC(=O)N2C2=C(CS3)C(O)OC2=O)ns1
• InChI: InChI=1S/C13H11FN6O6S2/c14-3-25-18-6(8-16-12(15)28-19-8)9(22)17-13-1-5(21)20(13)7-4(2-27-13)10(23)26-11(7)24/h10,23H,1-3H2,(H,17,22)(H2,15,16,19)
• InChIKey: ILJRITFSFPUJBD-UHFFFAOYSA-N
• XLogP: -1.35
• TPSA: 169.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.40
LogP ≤ 5	-1.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)-N-(9-hydroxy-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-5-yl)acetamide?

The IUPAC name of 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)-N-(9-hydroxy-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-5-yl)acetamide (CID 91245557) is 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)-N-(9-hydroxy-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-5-yl)acetamide.

What is the SMILES notation for 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)-N-(9-hydroxy-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-5-yl)acetamide?

The canonical SMILES for 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)-N-(9-hydroxy-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-5-yl)acetamide is Nc1nc(C(=NOCF)C(=O)NC23CC(=O)N2C2=C(CS3)C(O)OC2=O)ns1.

What is the InChIKey of 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)-N-(9-hydroxy-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-5-yl)acetamide?

The InChIKey is ILJRITFSFPUJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN6O6S2/c14-3-25-18-6(8-16-12(15)28-19-8)9(22)17-13-1-5(21)20(13)7-4(2-27-13)10(23)26-11(7)24/h10,23H,1-3H2,(H,17,22)(H2,15,16,19).

What are the key properties of 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)-N-(9-hydroxy-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-5-yl)acetamide?

2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)-N-(9-hydroxy-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-5-yl)acetamide has a molecular weight of 430.40 g/mol, XLogP of -1.35, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)-N-(9-hydroxy-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-5-yl)acetamide is sourced from PubChem (CID 91245557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).