[7-[(1R)-2-[2-[3-[(2S)-2-amino-2-phenylethoxy]propylsulfanyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate

C26H27F6N3O6S2 — CID 87684823

About [7-[(1R)-2-[2-[3-[(2S)-2-amino-2-phenylethoxy]propylsulfanyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate

[7-[(1R)-2-[2-[3-[(2S)-2-amino-2-phenylethoxy]propylsulfanyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate (PubChem CID 87684823) has the molecular formula C26H27F6N3O6S2 and a molecular weight of 655.64 g/mol. Its IUPAC name is [7-[(1R)-2-[2-[3-[(2S)-2-amino-2-phenylethoxy]propylsulfanyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [7-[(1R)-2-[2-[3-[(2S)-2-amino-2-phenylethoxy]propylsulfanyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate
• PubChem CID: 87684823
• Molecular Formula: C26H27F6N3O6S2
• Molecular Weight: 655.64 g/mol
• Exact Mass: 655.12
• IUPAC Name: [7-[(1R)-2-[2-[3-[(2S)-2-amino-2-phenylethoxy]propylsulfanyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate
• SMILES: N[C@H](COCCCSCCNC[C@H](OC(=O)C(F)(F)F)c1ccc(OC(=O)C(F)(F)F)c2[nH]c(=O)sc12)c1ccccc1
• InChI: InChI=1S/C26H27F6N3O6S2/c27-25(28,29)22(36)40-18-8-7-16(21-20(18)35-24(38)43-21)19(41-23(37)26(30,31)32)13-34-9-12-42-11-4-10-39-14-17(33)15-5-2-1-3-6-15/h1-3,5-8,17,19,34H,4,9-14,33H2,(H,35,38)/t17-,19+/m1/s1
• InChIKey: YEZKBUCZYVHDNT-MJGOQNOKSA-N
• XLogP: 4.63
• TPSA: 132.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.64
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7-[(1R)-2-[2-[3-[(2S)-2-amino-2-phenylethoxy]propylsulfanyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [7-[(1R)-2-[2-[3-[(2S)-2-amino-2-phenylethoxy]propylsulfanyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate (CID 87684823) is [7-[(1R)-2-[2-[3-[(2S)-2-amino-2-phenylethoxy]propylsulfanyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [7-[(1R)-2-[2-[3-[(2S)-2-amino-2-phenylethoxy]propylsulfanyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [7-[(1R)-2-[2-[3-[(2S)-2-amino-2-phenylethoxy]propylsulfanyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate is N[C@H](COCCCSCCNC[C@H](OC(=O)C(F)(F)F)c1ccc(OC(=O)C(F)(F)F)c2[nH]c(=O)sc12)c1ccccc1.

What is the InChIKey of [7-[(1R)-2-[2-[3-[(2S)-2-amino-2-phenylethoxy]propylsulfanyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate?

The InChIKey is YEZKBUCZYVHDNT-MJGOQNOKSA-N. The full InChI is InChI=1S/C26H27F6N3O6S2/c27-25(28,29)22(36)40-18-8-7-16(21-20(18)35-24(38)43-21)19(41-23(37)26(30,31)32)13-34-9-12-42-11-4-10-39-14-17(33)15-5-2-1-3-6-15/h1-3,5-8,17,19,34H,4,9-14,33H2,(H,35,38)/t17-,19+/m1/s1.

What are the key properties of [7-[(1R)-2-[2-[3-[(2S)-2-amino-2-phenylethoxy]propylsulfanyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate?

[7-[(1R)-2-[2-[3-[(2S)-2-amino-2-phenylethoxy]propylsulfanyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 655.64 g/mol, XLogP of 4.63, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[(1R)-2-[2-[3-[(2S)-2-amino-2-phenylethoxy]propylsulfanyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87684823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).