7-[2,2-dihydroxy-2-[2-[3-(piperazin-1-ylmethyl)phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one

C22H28N4O4S — CID 69178957

About 7-[2,2-dihydroxy-2-[2-[3-(piperazin-1-ylmethyl)phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one

7-[2,2-dihydroxy-2-[2-[3-(piperazin-1-ylmethyl)phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one (PubChem CID 69178957) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is 7-[2,2-dihydroxy-2-[2-[3-(piperazin-1-ylmethyl)phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one.

Molecular Properties

• Compound Name: 7-[2,2-dihydroxy-2-[2-[3-(piperazin-1-ylmethyl)phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
• PubChem CID: 69178957
• Molecular Formula: C22H28N4O4S
• Molecular Weight: 444.56 g/mol
• Exact Mass: 444.18
• IUPAC Name: 7-[2,2-dihydroxy-2-[2-[3-(piperazin-1-ylmethyl)phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
• SMILES: O=c1[nH]c2c(O)ccc(CC(O)(O)NCCc3cccc(CN4CCNCC4)c3)c2s1
• InChI: InChI=1S/C22H28N4O4S/c27-18-5-4-17(20-19(18)25-21(28)31-20)13-22(29,30)24-7-6-15-2-1-3-16(12-15)14-26-10-8-23-9-11-26/h1-5,12,23-24,27,29-30H,6-11,13-14H2,(H,25,28)
• InChIKey: FLMLQGOEVBHXQA-UHFFFAOYSA-N
• XLogP: 0.71
• TPSA: 120.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.56
LogP ≤ 5	0.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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 7-[2,2-dihydroxy-2-[2-[3-(piperazin-1-ylmethyl)phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?

The IUPAC name of 7-[2,2-dihydroxy-2-[2-[3-(piperazin-1-ylmethyl)phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one (CID 69178957) is 7-[2,2-dihydroxy-2-[2-[3-(piperazin-1-ylmethyl)phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one.

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

The canonical SMILES for 7-[2,2-dihydroxy-2-[2-[3-(piperazin-1-ylmethyl)phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one is O=c1[nH]c2c(O)ccc(CC(O)(O)NCCc3cccc(CN4CCNCC4)c3)c2s1.

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

The InChIKey is FLMLQGOEVBHXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4S/c27-18-5-4-17(20-19(18)25-21(28)31-20)13-22(29,30)24-7-6-15-2-1-3-16(12-15)14-26-10-8-23-9-11-26/h1-5,12,23-24,27,29-30H,6-11,13-14H2,(H,25,28).

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

7-[2,2-dihydroxy-2-[2-[3-(piperazin-1-ylmethyl)phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one has a molecular weight of 444.56 g/mol, XLogP of 0.71, 8 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-(piperazin-1-ylmethyl)phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 69178957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).