7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[(E)-[2-(dimethylamino)-4,5-dihydroimidazol-1-yl]iminomethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H21FN10O5S2 — CID 87913689

About 7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[(E)-[2-(dimethylamino)-4,5-dihydroimidazol-1-yl]iminomethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[(E)-[2-(dimethylamino)-4,5-dihydroimidazol-1-yl]iminomethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 87913689) has the molecular formula C18H21FN10O5S2 and a molecular weight of 540.56 g/mol. Its IUPAC name is 7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[(E)-[2-(dimethylamino)-4,5-dihydroimidazol-1-yl]iminomethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[(E)-[2-(dimethylamino)-4,5-dihydroimidazol-1-yl]iminomethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 87913689
• Molecular Formula: C18H21FN10O5S2
• Molecular Weight: 540.56 g/mol
• Exact Mass: 540.11
• IUPAC Name: 7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[(E)-[2-(dimethylamino)-4,5-dihydroimidazol-1-yl]iminomethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CN(C)C1=NCCN1/N=C/C1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N\OCF)c3nsc(N)n3)C2SC1
• InChI: InChI=1S/C18H21FN10O5S2/c1-27(2)18-21-3-4-28(18)22-5-8-6-35-15-10(14(31)29(15)11(8)16(32)33)23-13(30)9(25-34-7-19)12-24-17(20)36-26-12/h5,10,15H,3-4,6-7H2,1-2H3,(H,23,30)(H,32,33)(H2,20,24,26)/b22-5+,25-9-
• InChIKey: NDKXWTYWJZCLFL-NGQAUTPRSA-N
• XLogP: -1.27
• TPSA: 191.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.56
LogP ≤ 5	-1.27
H-Bond Donors ≤ 5	3
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'}

Frequently Asked Questions

What is the IUPAC name of 7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[(E)-[2-(dimethylamino)-4,5-dihydroimidazol-1-yl]iminomethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[(E)-[2-(dimethylamino)-4,5-dihydroimidazol-1-yl]iminomethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 87913689) is 7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[(E)-[2-(dimethylamino)-4,5-dihydroimidazol-1-yl]iminomethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[(E)-[2-(dimethylamino)-4,5-dihydroimidazol-1-yl]iminomethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[(E)-[2-(dimethylamino)-4,5-dihydroimidazol-1-yl]iminomethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CN(C)C1=NCCN1/N=C/C1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N\OCF)c3nsc(N)n3)C2SC1.

What is the InChIKey of 7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[(E)-[2-(dimethylamino)-4,5-dihydroimidazol-1-yl]iminomethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is NDKXWTYWJZCLFL-NGQAUTPRSA-N. The full InChI is InChI=1S/C18H21FN10O5S2/c1-27(2)18-21-3-4-28(18)22-5-8-6-35-15-10(14(31)29(15)11(8)16(32)33)23-13(30)9(25-34-7-19)12-24-17(20)36-26-12/h5,10,15H,3-4,6-7H2,1-2H3,(H,23,30)(H,32,33)(H2,20,24,26)/b22-5+,25-9-.

What are the key properties of 7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[(E)-[2-(dimethylamino)-4,5-dihydroimidazol-1-yl]iminomethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[(E)-[2-(dimethylamino)-4,5-dihydroimidazol-1-yl]iminomethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 540.56 g/mol, XLogP of -1.27, 8 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[(E)-[2-(dimethylamino)-4,5-dihydroimidazol-1-yl]iminomethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 87913689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).