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

C24H28Cl2N4O3S — CID 67167102

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

4-hydroxy-7-[2-hydroxy-2-[2-[3-[(pyridin-2-ylmethylamino)methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrochloride (PubChem CID 67167102) has the molecular formula C24H28Cl2N4O3S and a molecular weight of 523.49 g/mol. Its IUPAC name is 4-hydroxy-7-[2-hydroxy-2-[2-[3-[(pyridin-2-ylmethylamino)methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrochloride.

Molecular Properties

• Compound Name: 4-hydroxy-7-[2-hydroxy-2-[2-[3-[(pyridin-2-ylmethylamino)methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrochloride
• PubChem CID: 67167102
• Molecular Formula: C24H28Cl2N4O3S
• Molecular Weight: 523.49 g/mol
• Exact Mass: 522.13
• IUPAC Name: 4-hydroxy-7-[2-hydroxy-2-[2-[3-[(pyridin-2-ylmethylamino)methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrochloride
• SMILES: Cl.Cl.O=c1[nH]c2c(O)ccc(CC(O)NCCc3cccc(CNCc4ccccn4)c3)c2s1
• InChI: InChI=1S/C24H26N4O3S.2ClH/c29-20-8-7-18(23-22(20)28-24(31)32-23)13-21(30)27-11-9-16-4-3-5-17(12-16)14-25-15-19-6-1-2-10-26-19;;/h1-8,10,12,21,25,27,29-30H,9,11,13-15H2,(H,28,31);2*1H
• InChIKey: GYYRGZXULVGCKG-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 110.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.49
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-7-[2-hydroxy-2-[2-[3-[(pyridin-2-ylmethylamino)methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrochloride?

The IUPAC name of 4-hydroxy-7-[2-hydroxy-2-[2-[3-[(pyridin-2-ylmethylamino)methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrochloride (CID 67167102) is 4-hydroxy-7-[2-hydroxy-2-[2-[3-[(pyridin-2-ylmethylamino)methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrochloride.

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

The canonical SMILES for 4-hydroxy-7-[2-hydroxy-2-[2-[3-[(pyridin-2-ylmethylamino)methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrochloride is Cl.Cl.O=c1[nH]c2c(O)ccc(CC(O)NCCc3cccc(CNCc4ccccn4)c3)c2s1.

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

The InChIKey is GYYRGZXULVGCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3S.2ClH/c29-20-8-7-18(23-22(20)28-24(31)32-23)13-21(30)27-11-9-16-4-3-5-17(12-16)14-25-15-19-6-1-2-10-26-19;;/h1-8,10,12,21,25,27,29-30H,9,11,13-15H2,(H,28,31);2*1H.

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

4-hydroxy-7-[2-hydroxy-2-[2-[3-[(pyridin-2-ylmethylamino)methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrochloride has a molecular weight of 523.49 g/mol, XLogP of 3.52, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-7-[2-hydroxy-2-[2-[3-[(pyridin-2-ylmethylamino)methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrochloride is sourced from PubChem (CID 67167102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).