4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrochloride

C22H29Cl2N3O3S — CID 67165831

About 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrochloride

4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrochloride (PubChem CID 67165831) has the molecular formula C22H29Cl2N3O3S and a molecular weight of 486.47 g/mol. Its IUPAC name is 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrochloride.

Molecular Properties

• Compound Name: 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrochloride
• PubChem CID: 67165831
• Molecular Formula: C22H29Cl2N3O3S
• Molecular Weight: 486.47 g/mol
• Exact Mass: 485.13
• IUPAC Name: 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrochloride
• SMILES: Cl.Cl.O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CN4CCCC4)c3)c2s1
• InChI: InChI=1S/C22H27N3O3S.2ClH/c26-18-7-6-17(21-20(18)24-22(28)29-21)19(27)13-23-9-8-15-4-3-5-16(12-15)14-25-10-1-2-11-25;;/h3-7,12,19,23,26-27H,1-2,8-11,13-14H2,(H,24,28);2*1H/t19-;;/m0../s1
• InChIKey: QTRLGUJEHDPEQA-TXEPZDRESA-N
• XLogP: 3.60
• TPSA: 88.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.47
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrochloride (CID 67165831) is 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrochloride.

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

The canonical SMILES for 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrochloride is Cl.Cl.O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CN4CCCC4)c3)c2s1.

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

The InChIKey is QTRLGUJEHDPEQA-TXEPZDRESA-N. The full InChI is InChI=1S/C22H27N3O3S.2ClH/c26-18-7-6-17(21-20(18)24-22(28)29-21)19(27)13-23-9-8-15-4-3-5-16(12-15)14-25-10-1-2-11-25;;/h3-7,12,19,23,26-27H,1-2,8-11,13-14H2,(H,24,28);2*1H/t19-;;/m0../s1.

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

4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrochloride has a molecular weight of 486.47 g/mol, XLogP of 3.60, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrochloride is sourced from PubChem (CID 67165831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).