(1S,5S,6S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-1-(4-methyl-1,3-oxazol-5-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-1-formyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-1-(4-methyl-1,3-oxazol-5-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;1-(1-isocyanoethylsulfonyl)-4-methylbenzene

C77H96Br2F6N10O11S4Si2 — CID 160543079

About (1S,5S,6S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-1-(4-methyl-1,3-oxazol-5-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-1-formyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-1-(4-methyl-1,3-oxazol-5-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;1-(1-isocyanoethylsulfonyl)-4-methylbenzene

(1S,5S,6S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-1-(4-methyl-1,3-oxazol-5-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-1-formyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-1-(4-methyl-1,3-oxazol-5-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;1-(1-isocyanoethylsulfonyl)-4-methylbenzene (PubChem CID 160543079) has the molecular formula C77H96Br2F6N10O11S4Si2 and a molecular weight of 1795.91 g/mol. Its IUPAC name is (1S,5S,6S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-1-(4-methyl-1,3-oxazol-5-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-1-formyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-1-(4-methyl-1,3-oxazol-5-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;1-(1-isocyanoethylsulfonyl)-4-methylbenzene.

Molecular Properties

• Compound Name: (1S,5S,6S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-1-(4-methyl-1,3-oxazol-5-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-1-formyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-1-(4-methyl-1,3-oxazol-5-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;1-(1-isocyanoethylsulfonyl)-4-methylbenzene
• PubChem CID: 160543079
• Molecular Formula: C77H96Br2F6N10O11S4Si2
• Molecular Weight: 1795.91 g/mol
• Exact Mass: 1792.40
• IUPAC Name: (1S,5S,6S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-1-(4-methyl-1,3-oxazol-5-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-1-formyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-1-(4-methyl-1,3-oxazol-5-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;1-(1-isocyanoethylsulfonyl)-4-methylbenzene
• SMILES: CC(C)(C)OC(=O)N(COCC[Si](C)(C)C)C1=N[C@](CF)(c2cc(Br)ccc2F)[C@@H]2C[C@]2(C=O)S1.Cc1ncoc1[C@]12C[C@H]1[C@@](CF)(c1cc(Br)ccc1F)N=C(N(COCC[Si](C)(C)C)C(=O)OC(C)(C)C)S2.Cc1ncoc1[C@]12C[C@H]1[C@@](CF)(c1cc(N)ccc1F)N=C(N)S2.[C-]#[N+]C(C)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C27H36BrF2N3O4SSi.C24H33BrF2N2O4SSi.C16H16F2N4OS.C10H11NO2S/c1-17-22(36-15-31-17)27-13-21(27)26(14-29,19-12-18(28)8-9-20(19)30)32-23(38-27)33(24(34)37-25(2,3)4)16-35-10-11-39(5,6)7;1-22(2,3)33-21(31)29(15-32-9-10-35(4,5)6)20-28-24(13-26,19-12-23(19,14-30)34-20)17-11-16(25)7-8-18(17)27;1-8-13(23-7-21-8)16-5-12(16)15(6-17,22-14(20)24-16)10-4-9(19)2-3-11(10)18;1-8-4-6-10(7-5-8)14(12,13)9(2)11-3/h8-9,12,15,21H,10-11,13-14,16H2,1-7H3;7-8,11,14,19H,9-10,12-13,15H2,1-6H3;2-4,7,12H,5-6,19H2,1H3,(H2,20,22);4-7,9H,1-2H3/t21-,26+,27-;19-,23-,24-;12-,15+,16-;/m010./s1
• InChIKey: GPJRQIJUMMSDOF-PUFIWGEISA-N
• XLogP: 18.86
• TPSA: 274.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 21
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1795.91
LogP ≤ 5	18.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-1-(4-methyl-1,3-oxazol-5-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-1-formyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-1-(4-methyl-1,3-oxazol-5-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;1-(1-isocyanoethylsulfonyl)-4-methylbenzene?

The IUPAC name of (1S,5S,6S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-1-(4-methyl-1,3-oxazol-5-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-1-formyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-1-(4-methyl-1,3-oxazol-5-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;1-(1-isocyanoethylsulfonyl)-4-methylbenzene (CID 160543079) is (1S,5S,6S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-1-(4-methyl-1,3-oxazol-5-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-1-formyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-1-(4-methyl-1,3-oxazol-5-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;1-(1-isocyanoethylsulfonyl)-4-methylbenzene.

What is the SMILES notation for (1S,5S,6S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-1-(4-methyl-1,3-oxazol-5-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-1-formyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-1-(4-methyl-1,3-oxazol-5-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;1-(1-isocyanoethylsulfonyl)-4-methylbenzene?

The canonical SMILES for (1S,5S,6S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-1-(4-methyl-1,3-oxazol-5-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-1-formyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-1-(4-methyl-1,3-oxazol-5-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;1-(1-isocyanoethylsulfonyl)-4-methylbenzene is CC(C)(C)OC(=O)N(COCC[Si](C)(C)C)C1=N[C@](CF)(c2cc(Br)ccc2F)[C@@H]2C[C@]2(C=O)S1.Cc1ncoc1[C@]12C[C@H]1[C@@](CF)(c1cc(Br)ccc1F)N=C(N(COCC[Si](C)(C)C)C(=O)OC(C)(C)C)S2.Cc1ncoc1[C@]12C[C@H]1[C@@](CF)(c1cc(N)ccc1F)N=C(N)S2.[C-]#[N+]C(C)S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of (1S,5S,6S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-1-(4-methyl-1,3-oxazol-5-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-1-formyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-1-(4-methyl-1,3-oxazol-5-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;1-(1-isocyanoethylsulfonyl)-4-methylbenzene?

The InChIKey is GPJRQIJUMMSDOF-PUFIWGEISA-N. The full InChI is InChI=1S/C27H36BrF2N3O4SSi.C24H33BrF2N2O4SSi.C16H16F2N4OS.C10H11NO2S/c1-17-22(36-15-31-17)27-13-21(27)26(14-29,19-12-18(28)8-9-20(19)30)32-23(38-27)33(24(34)37-25(2,3)4)16-35-10-11-39(5,6)7;1-22(2,3)33-21(31)29(15-32-9-10-35(4,5)6)20-28-24(13-26,19-12-23(19,14-30)34-20)17-11-16(25)7-8-18(17)27;1-8-13(23-7-21-8)16-5-12(16)15(6-17,22-14(20)24-16)10-4-9(19)2-3-11(10)18;1-8-4-6-10(7-5-8)14(12,13)9(2)11-3/h8-9,12,15,21H,10-11,13-14,16H2,1-7H3;7-8,11,14,19H,9-10,12-13,15H2,1-6H3;2-4,7,12H,5-6,19H2,1H3,(H2,20,22);4-7,9H,1-2H3/t21-,26+,27-;19-,23-,24-;12-,15+,16-;/m010./s1.

What are the key properties of (1S,5S,6S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-1-(4-methyl-1,3-oxazol-5-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-1-formyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-1-(4-methyl-1,3-oxazol-5-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;1-(1-isocyanoethylsulfonyl)-4-methylbenzene?

(1S,5S,6S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-1-(4-methyl-1,3-oxazol-5-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-1-formyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-1-(4-methyl-1,3-oxazol-5-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;1-(1-isocyanoethylsulfonyl)-4-methylbenzene has a molecular weight of 1795.91 g/mol, XLogP of 18.86, 21 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5S,6S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-1-(4-methyl-1,3-oxazol-5-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-1-formyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-1-(4-methyl-1,3-oxazol-5-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;1-(1-isocyanoethylsulfonyl)-4-methylbenzene is sourced from PubChem (CID 160543079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).