7-[(1R)-2-[2-[3-[2-(2-chlorophenyl)ethylamino]propylsulfanyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;dihydrobromide

C22H30Br2ClN3O3S2 — CID 24894124

About 7-[(1R)-2-[2-[3-[2-(2-chlorophenyl)ethylamino]propylsulfanyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;dihydrobromide

7-[(1R)-2-[2-[3-[2-(2-chlorophenyl)ethylamino]propylsulfanyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;dihydrobromide (PubChem CID 24894124) has the molecular formula C22H30Br2ClN3O3S2 and a molecular weight of 643.90 g/mol. Its IUPAC name is 7-[(1R)-2-[2-[3-[2-(2-chlorophenyl)ethylamino]propylsulfanyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;dihydrobromide.

Molecular Properties

• Compound Name: 7-[(1R)-2-[2-[3-[2-(2-chlorophenyl)ethylamino]propylsulfanyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;dihydrobromide
• PubChem CID: 24894124
• Molecular Formula: C22H30Br2ClN3O3S2
• Molecular Weight: 643.90 g/mol
• Exact Mass: 640.98
• IUPAC Name: 7-[(1R)-2-[2-[3-[2-(2-chlorophenyl)ethylamino]propylsulfanyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;dihydrobromide
• SMILES: Br.Br.O=c1[nH]c2c(O)ccc([C@@H](O)CNCCSCCCNCCc3ccccc3Cl)c2s1
• InChI: InChI=1S/C22H28ClN3O3S2.2BrH/c23-17-5-2-1-4-15(17)8-10-24-9-3-12-30-13-11-25-14-19(28)16-6-7-18(27)20-21(16)31-22(29)26-20;;/h1-2,4-7,19,24-25,27-28H,3,8-14H2,(H,26,29);2*1H/t19-;;/m0../s1
• InChIKey: DZDDOQWWNFFWBZ-TXEPZDRESA-N
• XLogP: 4.68
• TPSA: 97.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.90
LogP ≤ 5	4.68
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-(2-chlorophenyl)ethylamino]propylsulfanyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;dihydrobromide?

The IUPAC name of 7-[(1R)-2-[2-[3-[2-(2-chlorophenyl)ethylamino]propylsulfanyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;dihydrobromide (CID 24894124) is 7-[(1R)-2-[2-[3-[2-(2-chlorophenyl)ethylamino]propylsulfanyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;dihydrobromide.

What is the SMILES notation for 7-[(1R)-2-[2-[3-[2-(2-chlorophenyl)ethylamino]propylsulfanyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;dihydrobromide?

The canonical SMILES for 7-[(1R)-2-[2-[3-[2-(2-chlorophenyl)ethylamino]propylsulfanyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;dihydrobromide is Br.Br.O=c1[nH]c2c(O)ccc([C@@H](O)CNCCSCCCNCCc3ccccc3Cl)c2s1.

What is the InChIKey of 7-[(1R)-2-[2-[3-[2-(2-chlorophenyl)ethylamino]propylsulfanyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;dihydrobromide?

The InChIKey is DZDDOQWWNFFWBZ-TXEPZDRESA-N. The full InChI is InChI=1S/C22H28ClN3O3S2.2BrH/c23-17-5-2-1-4-15(17)8-10-24-9-3-12-30-13-11-25-14-19(28)16-6-7-18(27)20-21(16)31-22(29)26-20;;/h1-2,4-7,19,24-25,27-28H,3,8-14H2,(H,26,29);2*1H/t19-;;/m0../s1.

What are the key properties of 7-[(1R)-2-[2-[3-[2-(2-chlorophenyl)ethylamino]propylsulfanyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;dihydrobromide?

7-[(1R)-2-[2-[3-[2-(2-chlorophenyl)ethylamino]propylsulfanyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;dihydrobromide has a molecular weight of 643.90 g/mol, XLogP of 4.68, 13 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-(2-chlorophenyl)ethylamino]propylsulfanyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;dihydrobromide is sourced from PubChem (CID 24894124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).