1-(9H-fluoren-9-ylmethoxycarbonyloxy)ethyl 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-carboxylate

C35H35FN10O8S2 — CID 10395581

About 1-(9H-fluoren-9-ylmethoxycarbonyloxy)ethyl 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-carboxylate

1-(9H-fluoren-9-ylmethoxycarbonyloxy)ethyl 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-carboxylate (PubChem CID 10395581) has the molecular formula C35H35FN10O8S2 and a molecular weight of 806.86 g/mol. Its IUPAC name is 1-(9H-fluoren-9-ylmethoxycarbonyloxy)ethyl 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-carboxylate.

Molecular Properties

• Compound Name: 1-(9H-fluoren-9-ylmethoxycarbonyloxy)ethyl 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-carboxylate
• PubChem CID: 10395581
• Molecular Formula: C35H35FN10O8S2
• Molecular Weight: 806.86 g/mol
• Exact Mass: 806.21
• IUPAC Name: 1-(9H-fluoren-9-ylmethoxycarbonyloxy)ethyl 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-carboxylate
• SMILES: CC(OC(=O)OCC1c2ccccc2-c2ccccc21)OC(=O)C1=C(/C=N/N2CCN=C2N(C)C)CSC2C(NC(=O)/C(=N\OCF)c3nsc(N)n3)C(=O)N12
• InChI: InChI=1S/C35H35FN10O8S2/c1-18(54-35(50)51-15-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24)53-32(49)27-19(14-39-45-13-12-38-34(45)44(2)3)16-55-31-26(30(48)46(27)31)40-29(47)25(42-52-17-36)28-41-33(37)56-43-28/h4-11,14,18,24,26,31H,12-13,15-17H2,1-3H3,(H,40,47)(H2,37,41,43)/b39-14+,42-25-
• InChIKey: TYFBEOFXQTXIQG-CQUAOXMGSA-N
• XLogP: 2.50
• TPSA: 215.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.86
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 1-(9H-fluoren-9-ylmethoxycarbonyloxy)ethyl 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-carboxylate?

The IUPAC name of 1-(9H-fluoren-9-ylmethoxycarbonyloxy)ethyl 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-carboxylate (CID 10395581) is 1-(9H-fluoren-9-ylmethoxycarbonyloxy)ethyl 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-carboxylate.

What is the SMILES notation for 1-(9H-fluoren-9-ylmethoxycarbonyloxy)ethyl 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-carboxylate?

The canonical SMILES for 1-(9H-fluoren-9-ylmethoxycarbonyloxy)ethyl 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-carboxylate is CC(OC(=O)OCC1c2ccccc2-c2ccccc21)OC(=O)C1=C(/C=N/N2CCN=C2N(C)C)CSC2C(NC(=O)/C(=N\OCF)c3nsc(N)n3)C(=O)N12.

What is the InChIKey of 1-(9H-fluoren-9-ylmethoxycarbonyloxy)ethyl 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-carboxylate?

The InChIKey is TYFBEOFXQTXIQG-CQUAOXMGSA-N. The full InChI is InChI=1S/C35H35FN10O8S2/c1-18(54-35(50)51-15-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24)53-32(49)27-19(14-39-45-13-12-38-34(45)44(2)3)16-55-31-26(30(48)46(27)31)40-29(47)25(42-52-17-36)28-41-33(37)56-43-28/h4-11,14,18,24,26,31H,12-13,15-17H2,1-3H3,(H,40,47)(H2,37,41,43)/b39-14+,42-25-.

What are the key properties of 1-(9H-fluoren-9-ylmethoxycarbonyloxy)ethyl 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-carboxylate?

1-(9H-fluoren-9-ylmethoxycarbonyloxy)ethyl 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-carboxylate has a molecular weight of 806.86 g/mol, XLogP of 2.50, 12 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(9H-fluoren-9-ylmethoxycarbonyloxy)ethyl 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-carboxylate is sourced from PubChem (CID 10395581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).