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

C24H35Cl2N3O5S — CID 69158501

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

7-[2,2-dihydroxy-2-[2-[3-[(3-propan-2-yloxypropylamino)methyl]phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;dihydrochloride (PubChem CID 69158501) has the molecular formula C24H35Cl2N3O5S and a molecular weight of 548.53 g/mol. Its IUPAC name is 7-[2,2-dihydroxy-2-[2-[3-[(3-propan-2-yloxypropylamino)methyl]phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;dihydrochloride.

Molecular Properties

• Compound Name: 7-[2,2-dihydroxy-2-[2-[3-[(3-propan-2-yloxypropylamino)methyl]phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;dihydrochloride
• PubChem CID: 69158501
• Molecular Formula: C24H35Cl2N3O5S
• Molecular Weight: 548.53 g/mol
• Exact Mass: 547.17
• IUPAC Name: 7-[2,2-dihydroxy-2-[2-[3-[(3-propan-2-yloxypropylamino)methyl]phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;dihydrochloride
• SMILES: CC(C)OCCCNCc1cccc(CCNC(O)(O)Cc2ccc(O)c3[nH]c(=O)sc23)c1.Cl.Cl
• InChI: InChI=1S/C24H33N3O5S.2ClH/c1-16(2)32-12-4-10-25-15-18-6-3-5-17(13-18)9-11-26-24(30,31)14-19-7-8-20(28)21-22(19)33-23(29)27-21;;/h3,5-8,13,16,25-26,28,30-31H,4,9-12,14-15H2,1-2H3,(H,27,29);2*1H
• InChIKey: GRYJAPLHRJYRSL-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 126.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.53
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	6
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-[2,2-dihydroxy-2-[2-[3-[(3-propan-2-yloxypropylamino)methyl]phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;dihydrochloride?

The IUPAC name of 7-[2,2-dihydroxy-2-[2-[3-[(3-propan-2-yloxypropylamino)methyl]phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;dihydrochloride (CID 69158501) is 7-[2,2-dihydroxy-2-[2-[3-[(3-propan-2-yloxypropylamino)methyl]phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;dihydrochloride.

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

The canonical SMILES for 7-[2,2-dihydroxy-2-[2-[3-[(3-propan-2-yloxypropylamino)methyl]phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;dihydrochloride is CC(C)OCCCNCc1cccc(CCNC(O)(O)Cc2ccc(O)c3[nH]c(=O)sc23)c1.Cl.Cl.

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

The InChIKey is GRYJAPLHRJYRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O5S.2ClH/c1-16(2)32-12-4-10-25-15-18-6-3-5-17(13-18)9-11-26-24(30,31)14-19-7-8-20(28)21-22(19)33-23(29)27-21;;/h3,5-8,13,16,25-26,28,30-31H,4,9-12,14-15H2,1-2H3,(H,27,29);2*1H.

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

7-[2,2-dihydroxy-2-[2-[3-[(3-propan-2-yloxypropylamino)methyl]phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;dihydrochloride has a molecular weight of 548.53 g/mol, XLogP of 3.06, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2,2-dihydroxy-2-[2-[3-[(3-propan-2-yloxypropylamino)methyl]phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;dihydrochloride is sourced from PubChem (CID 69158501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).