7-[(1R)-2-[2-(4-ethoxy-3-methoxyphenyl)ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;2,2,2-trifluoroacetic acid

C22H25F3N2O7S — CID 68807424

About 7-[(1R)-2-[2-(4-ethoxy-3-methoxyphenyl)ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;2,2,2-trifluoroacetic acid

7-[(1R)-2-[2-(4-ethoxy-3-methoxyphenyl)ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;2,2,2-trifluoroacetic acid (PubChem CID 68807424) has the molecular formula C22H25F3N2O7S and a molecular weight of 518.51 g/mol. Its IUPAC name is 7-[(1R)-2-[2-(4-ethoxy-3-methoxyphenyl)ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 7-[(1R)-2-[2-(4-ethoxy-3-methoxyphenyl)ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;2,2,2-trifluoroacetic acid
• PubChem CID: 68807424
• Molecular Formula: C22H25F3N2O7S
• Molecular Weight: 518.51 g/mol
• Exact Mass: 518.13
• IUPAC Name: 7-[(1R)-2-[2-(4-ethoxy-3-methoxyphenyl)ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;2,2,2-trifluoroacetic acid
• SMILES: CCOc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1OC.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H24N2O5S.C2HF3O2/c1-3-27-16-7-4-12(10-17(16)26-2)8-9-21-11-15(24)13-5-6-14(23)18-19(13)28-20(25)22-18;3-2(4,5)1(6)7/h4-7,10,15,21,23-24H,3,8-9,11H2,1-2H3,(H,22,25);(H,6,7)/t15-;/m0./s1
• InChIKey: ZLHSSMFBTVEVRL-RSAXXLAASA-N
• XLogP: 3.20
• TPSA: 141.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.51
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(1R)-2-[2-(4-ethoxy-3-methoxyphenyl)ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 7-[(1R)-2-[2-(4-ethoxy-3-methoxyphenyl)ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;2,2,2-trifluoroacetic acid (CID 68807424) is 7-[(1R)-2-[2-(4-ethoxy-3-methoxyphenyl)ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 7-[(1R)-2-[2-(4-ethoxy-3-methoxyphenyl)ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 7-[(1R)-2-[2-(4-ethoxy-3-methoxyphenyl)ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;2,2,2-trifluoroacetic acid is CCOc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1OC.O=C(O)C(F)(F)F.

What is the InChIKey of 7-[(1R)-2-[2-(4-ethoxy-3-methoxyphenyl)ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;2,2,2-trifluoroacetic acid?

The InChIKey is ZLHSSMFBTVEVRL-RSAXXLAASA-N. The full InChI is InChI=1S/C20H24N2O5S.C2HF3O2/c1-3-27-16-7-4-12(10-17(16)26-2)8-9-21-11-15(24)13-5-6-14(23)18-19(13)28-20(25)22-18;3-2(4,5)1(6)7/h4-7,10,15,21,23-24H,3,8-9,11H2,1-2H3,(H,22,25);(H,6,7)/t15-;/m0./s1.

What are the key properties of 7-[(1R)-2-[2-(4-ethoxy-3-methoxyphenyl)ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;2,2,2-trifluoroacetic acid?

7-[(1R)-2-[2-(4-ethoxy-3-methoxyphenyl)ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 518.51 g/mol, XLogP of 3.20, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1R)-2-[2-(4-ethoxy-3-methoxyphenyl)ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68807424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).