7-[(1R)-2-[2-[3-[[(2-ethoxyphenyl)methylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;dihydrochloride

C27H33Cl2N3O4S — CID 67165511

About 7-[(1R)-2-[2-[3-[[(2-ethoxyphenyl)methylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;dihydrochloride

7-[(1R)-2-[2-[3-[[(2-ethoxyphenyl)methylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;dihydrochloride (PubChem CID 67165511) has the molecular formula C27H33Cl2N3O4S and a molecular weight of 566.55 g/mol. Its IUPAC name is 7-[(1R)-2-[2-[3-[[(2-ethoxyphenyl)methylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;dihydrochloride.

Molecular Properties

• Compound Name: 7-[(1R)-2-[2-[3-[[(2-ethoxyphenyl)methylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;dihydrochloride
• PubChem CID: 67165511
• Molecular Formula: C27H33Cl2N3O4S
• Molecular Weight: 566.55 g/mol
• Exact Mass: 565.16
• IUPAC Name: 7-[(1R)-2-[2-[3-[[(2-ethoxyphenyl)methylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;dihydrochloride
• SMILES: CCOc1ccccc1CNCc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1.Cl.Cl
• InChI: InChI=1S/C27H31N3O4S.2ClH/c1-2-34-24-9-4-3-8-20(24)16-29-15-19-7-5-6-18(14-19)12-13-28-17-23(32)21-10-11-22(31)25-26(21)35-27(33)30-25;;/h3-11,14,23,28-29,31-32H,2,12-13,15-17H2,1H3,(H,30,33);2*1H/t23-;;/m0../s1
• InChIKey: GISBQLMUPSLQTF-IFUPQEAVSA-N
• XLogP: 4.69
• TPSA: 106.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.55
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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-[3-[[(2-ethoxyphenyl)methylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;dihydrochloride?

The IUPAC name of 7-[(1R)-2-[2-[3-[[(2-ethoxyphenyl)methylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;dihydrochloride (CID 67165511) is 7-[(1R)-2-[2-[3-[[(2-ethoxyphenyl)methylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;dihydrochloride.

What is the SMILES notation for 7-[(1R)-2-[2-[3-[[(2-ethoxyphenyl)methylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;dihydrochloride?

The canonical SMILES for 7-[(1R)-2-[2-[3-[[(2-ethoxyphenyl)methylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;dihydrochloride is CCOc1ccccc1CNCc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1.Cl.Cl.

What is the InChIKey of 7-[(1R)-2-[2-[3-[[(2-ethoxyphenyl)methylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;dihydrochloride?

The InChIKey is GISBQLMUPSLQTF-IFUPQEAVSA-N. The full InChI is InChI=1S/C27H31N3O4S.2ClH/c1-2-34-24-9-4-3-8-20(24)16-29-15-19-7-5-6-18(14-19)12-13-28-17-23(32)21-10-11-22(31)25-26(21)35-27(33)30-25;;/h3-11,14,23,28-29,31-32H,2,12-13,15-17H2,1H3,(H,30,33);2*1H/t23-;;/m0../s1.

What are the key properties of 7-[(1R)-2-[2-[3-[[(2-ethoxyphenyl)methylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;dihydrochloride?

7-[(1R)-2-[2-[3-[[(2-ethoxyphenyl)methylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;dihydrochloride has a molecular weight of 566.55 g/mol, XLogP of 4.69, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1R)-2-[2-[3-[[(2-ethoxyphenyl)methylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;dihydrochloride is sourced from PubChem (CID 67165511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).