ethyl (2S)-2-[(6-butoxy-1,3-benzothiazol-2-yl)amino]-3,3,3-trifluoro-2-(pentanoylamino)propanoate

C21H28F3N3O4S — CID 26501754

About ethyl (2S)-2-[(6-butoxy-1,3-benzothiazol-2-yl)amino]-3,3,3-trifluoro-2-(pentanoylamino)propanoate

ethyl (2S)-2-[(6-butoxy-1,3-benzothiazol-2-yl)amino]-3,3,3-trifluoro-2-(pentanoylamino)propanoate (PubChem CID 26501754) has the molecular formula C21H28F3N3O4S and a molecular weight of 475.53 g/mol. Its IUPAC name is ethyl (2S)-2-[(6-butoxy-1,3-benzothiazol-2-yl)amino]-3,3,3-trifluoro-2-(pentanoylamino)propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[(6-butoxy-1,3-benzothiazol-2-yl)amino]-3,3,3-trifluoro-2-(pentanoylamino)propanoate
• PubChem CID: 26501754
• Molecular Formula: C21H28F3N3O4S
• Molecular Weight: 475.53 g/mol
• Exact Mass: 475.18
• IUPAC Name: ethyl (2S)-2-[(6-butoxy-1,3-benzothiazol-2-yl)amino]-3,3,3-trifluoro-2-(pentanoylamino)propanoate
• SMILES: CCCCOc1ccc2nc(N[C@@](NC(=O)CCCC)(C(=O)OCC)C(F)(F)F)sc2c1
• InChI: InChI=1S/C21H28F3N3O4S/c1-4-7-9-17(28)26-20(21(22,23)24,18(29)30-6-3)27-19-25-15-11-10-14(13-16(15)32-19)31-12-8-5-2/h10-11,13H,4-9,12H2,1-3H3,(H,25,27)(H,26,28)/t20-/m0/s1
• InChIKey: HAVGMSGQNGLWNJ-FQEVSTJZSA-N
• XLogP: 5.02
• TPSA: 89.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.53
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(6-butoxy-1,3-benzothiazol-2-yl)amino]-3,3,3-trifluoro-2-(pentanoylamino)propanoate?

The IUPAC name of ethyl (2S)-2-[(6-butoxy-1,3-benzothiazol-2-yl)amino]-3,3,3-trifluoro-2-(pentanoylamino)propanoate (CID 26501754) is ethyl (2S)-2-[(6-butoxy-1,3-benzothiazol-2-yl)amino]-3,3,3-trifluoro-2-(pentanoylamino)propanoate.

What is the SMILES notation for ethyl (2S)-2-[(6-butoxy-1,3-benzothiazol-2-yl)amino]-3,3,3-trifluoro-2-(pentanoylamino)propanoate?

The canonical SMILES for ethyl (2S)-2-[(6-butoxy-1,3-benzothiazol-2-yl)amino]-3,3,3-trifluoro-2-(pentanoylamino)propanoate is CCCCOc1ccc2nc(N[C@@](NC(=O)CCCC)(C(=O)OCC)C(F)(F)F)sc2c1.

What is the InChIKey of ethyl (2S)-2-[(6-butoxy-1,3-benzothiazol-2-yl)amino]-3,3,3-trifluoro-2-(pentanoylamino)propanoate?

The InChIKey is HAVGMSGQNGLWNJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H28F3N3O4S/c1-4-7-9-17(28)26-20(21(22,23)24,18(29)30-6-3)27-19-25-15-11-10-14(13-16(15)32-19)31-12-8-5-2/h10-11,13H,4-9,12H2,1-3H3,(H,25,27)(H,26,28)/t20-/m0/s1.

What are the key properties of ethyl (2S)-2-[(6-butoxy-1,3-benzothiazol-2-yl)amino]-3,3,3-trifluoro-2-(pentanoylamino)propanoate?

ethyl (2S)-2-[(6-butoxy-1,3-benzothiazol-2-yl)amino]-3,3,3-trifluoro-2-(pentanoylamino)propanoate has a molecular weight of 475.53 g/mol, XLogP of 5.02, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[(6-butoxy-1,3-benzothiazol-2-yl)amino]-3,3,3-trifluoro-2-(pentanoylamino)propanoate is sourced from PubChem (CID 26501754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).