7-[1,1-dihydroxy-2-[2-[3-[[2-(2-hydroxyphenyl)ethylamino]methyl]phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;dihydrochloride

C26H31Cl2N3O5S — CID 69191686

About 7-[1,1-dihydroxy-2-[2-[3-[[2-(2-hydroxyphenyl)ethylamino]methyl]phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;dihydrochloride

7-[1,1-dihydroxy-2-[2-[3-[[2-(2-hydroxyphenyl)ethylamino]methyl]phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;dihydrochloride (PubChem CID 69191686) has the molecular formula C26H31Cl2N3O5S and a molecular weight of 568.52 g/mol. Its IUPAC name is 7-[1,1-dihydroxy-2-[2-[3-[[2-(2-hydroxyphenyl)ethylamino]methyl]phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;dihydrochloride.

Molecular Properties

• Compound Name: 7-[1,1-dihydroxy-2-[2-[3-[[2-(2-hydroxyphenyl)ethylamino]methyl]phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;dihydrochloride
• PubChem CID: 69191686
• Molecular Formula: C26H31Cl2N3O5S
• Molecular Weight: 568.52 g/mol
• Exact Mass: 567.14
• IUPAC Name: 7-[1,1-dihydroxy-2-[2-[3-[[2-(2-hydroxyphenyl)ethylamino]methyl]phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;dihydrochloride
• SMILES: Cl.Cl.O=c1[nH]c2c(O)ccc(C(O)(O)CNCCc3cccc(CNCCc4ccccc4O)c3)c2s1
• InChI: InChI=1S/C26H29N3O5S.2ClH/c30-21-7-2-1-6-19(21)11-13-27-15-18-5-3-4-17(14-18)10-12-28-16-26(33,34)20-8-9-22(31)23-24(20)35-25(32)29-23;;/h1-9,14,27-28,30-31,33-34H,10-13,15-16H2,(H,29,32);2*1H
• InChIKey: KDZYMICSDASQEJ-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 137.84 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.52
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

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 7-[1,1-dihydroxy-2-[2-[3-[[2-(2-hydroxyphenyl)ethylamino]methyl]phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;dihydrochloride?

The IUPAC name of 7-[1,1-dihydroxy-2-[2-[3-[[2-(2-hydroxyphenyl)ethylamino]methyl]phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;dihydrochloride (CID 69191686) is 7-[1,1-dihydroxy-2-[2-[3-[[2-(2-hydroxyphenyl)ethylamino]methyl]phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;dihydrochloride.

What is the SMILES notation for 7-[1,1-dihydroxy-2-[2-[3-[[2-(2-hydroxyphenyl)ethylamino]methyl]phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;dihydrochloride?

The canonical SMILES for 7-[1,1-dihydroxy-2-[2-[3-[[2-(2-hydroxyphenyl)ethylamino]methyl]phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;dihydrochloride is Cl.Cl.O=c1[nH]c2c(O)ccc(C(O)(O)CNCCc3cccc(CNCCc4ccccc4O)c3)c2s1.

What is the InChIKey of 7-[1,1-dihydroxy-2-[2-[3-[[2-(2-hydroxyphenyl)ethylamino]methyl]phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;dihydrochloride?

The InChIKey is KDZYMICSDASQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5S.2ClH/c30-21-7-2-1-6-19(21)11-13-27-15-18-5-3-4-17(14-18)10-12-28-16-26(33,34)20-8-9-22(31)23-24(20)35-25(32)29-23;;/h1-9,14,27-28,30-31,33-34H,10-13,15-16H2,(H,29,32);2*1H.

What are the key properties of 7-[1,1-dihydroxy-2-[2-[3-[[2-(2-hydroxyphenyl)ethylamino]methyl]phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;dihydrochloride?

7-[1,1-dihydroxy-2-[2-[3-[[2-(2-hydroxyphenyl)ethylamino]methyl]phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;dihydrochloride has a molecular weight of 568.52 g/mol, XLogP of 3.15, 11 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[1,1-dihydroxy-2-[2-[3-[[2-(2-hydroxyphenyl)ethylamino]methyl]phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;dihydrochloride is sourced from PubChem (CID 69191686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).