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

C22H28N4O3S — CID 67165335

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

4-hydroxy-7-[2-hydroxy-2-[2-[3-(piperazin-1-ylmethyl)phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one (PubChem CID 67165335) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is 4-hydroxy-7-[2-hydroxy-2-[2-[3-(piperazin-1-ylmethyl)phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one.

Molecular Properties

• Compound Name: 4-hydroxy-7-[2-hydroxy-2-[2-[3-(piperazin-1-ylmethyl)phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one
• PubChem CID: 67165335
• Molecular Formula: C22H28N4O3S
• Molecular Weight: 428.56 g/mol
• Exact Mass: 428.19
• IUPAC Name: 4-hydroxy-7-[2-hydroxy-2-[2-[3-(piperazin-1-ylmethyl)phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one
• SMILES: O=c1[nH]c2c(O)ccc(CC(O)NCCc3cccc(CN4CCNCC4)c3)c2s1
• InChI: InChI=1S/C22H28N4O3S/c27-18-5-4-17(21-20(18)25-22(29)30-21)13-19(28)24-7-6-15-2-1-3-16(12-15)14-26-10-8-23-9-11-26/h1-5,12,19,23-24,27-28H,6-11,13-14H2,(H,25,29)
• InChIKey: CACCFLWMXHFOSV-UHFFFAOYSA-N
• XLogP: 1.39
• TPSA: 100.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.56
LogP ≤ 5	1.39
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-(piperazin-1-ylmethyl)phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one?

The IUPAC name of 4-hydroxy-7-[2-hydroxy-2-[2-[3-(piperazin-1-ylmethyl)phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one (CID 67165335) is 4-hydroxy-7-[2-hydroxy-2-[2-[3-(piperazin-1-ylmethyl)phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one.

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

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

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

The InChIKey is CACCFLWMXHFOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S/c27-18-5-4-17(21-20(18)25-22(29)30-21)13-19(28)24-7-6-15-2-1-3-16(12-15)14-26-10-8-23-9-11-26/h1-5,12,19,23-24,27-28H,6-11,13-14H2,(H,25,29).

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

4-hydroxy-7-[2-hydroxy-2-[2-[3-(piperazin-1-ylmethyl)phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one has a molecular weight of 428.56 g/mol, XLogP of 1.39, 8 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-(piperazin-1-ylmethyl)phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 67165335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).