7-[2-[2-[2-[[2-(2-fluorophenyl)ethylamino]methyl]phenyl]ethylamino]-1,2-dihydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one

C26H28FN3O4S — CID 69160024

About 7-[2-[2-[2-[[2-(2-fluorophenyl)ethylamino]methyl]phenyl]ethylamino]-1,2-dihydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one

7-[2-[2-[2-[[2-(2-fluorophenyl)ethylamino]methyl]phenyl]ethylamino]-1,2-dihydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one (PubChem CID 69160024) has the molecular formula C26H28FN3O4S and a molecular weight of 497.59 g/mol. Its IUPAC name is 7-[2-[2-[2-[[2-(2-fluorophenyl)ethylamino]methyl]phenyl]ethylamino]-1,2-dihydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one.

Molecular Properties

• Compound Name: 7-[2-[2-[2-[[2-(2-fluorophenyl)ethylamino]methyl]phenyl]ethylamino]-1,2-dihydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
• PubChem CID: 69160024
• Molecular Formula: C26H28FN3O4S
• Molecular Weight: 497.59 g/mol
• Exact Mass: 497.18
• IUPAC Name: 7-[2-[2-[2-[[2-(2-fluorophenyl)ethylamino]methyl]phenyl]ethylamino]-1,2-dihydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
• SMILES: O=c1[nH]c2c(O)ccc(C(O)C(O)NCCc3ccccc3CNCCc3ccccc3F)c2s1
• InChI: InChI=1S/C26H28FN3O4S/c27-20-8-4-3-6-17(20)11-13-28-15-18-7-2-1-5-16(18)12-14-29-25(33)23(32)19-9-10-21(31)22-24(19)35-26(34)30-22/h1-10,23,25,28-29,31-33H,11-15H2,(H,30,34)
• InChIKey: XBVFIVYGJQLGBO-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 117.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.59
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

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-[2-[[2-(2-fluorophenyl)ethylamino]methyl]phenyl]ethylamino]-1,2-dihydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?

The IUPAC name of 7-[2-[2-[2-[[2-(2-fluorophenyl)ethylamino]methyl]phenyl]ethylamino]-1,2-dihydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one (CID 69160024) is 7-[2-[2-[2-[[2-(2-fluorophenyl)ethylamino]methyl]phenyl]ethylamino]-1,2-dihydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one.

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

The canonical SMILES for 7-[2-[2-[2-[[2-(2-fluorophenyl)ethylamino]methyl]phenyl]ethylamino]-1,2-dihydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one is O=c1[nH]c2c(O)ccc(C(O)C(O)NCCc3ccccc3CNCCc3ccccc3F)c2s1.

What is the InChIKey of 7-[2-[2-[2-[[2-(2-fluorophenyl)ethylamino]methyl]phenyl]ethylamino]-1,2-dihydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?

The InChIKey is XBVFIVYGJQLGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O4S/c27-20-8-4-3-6-17(20)11-13-28-15-18-7-2-1-5-16(18)12-14-29-25(33)23(32)19-9-10-21(31)22-24(19)35-26(34)30-22/h1-10,23,25,28-29,31-33H,11-15H2,(H,30,34).

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

7-[2-[2-[2-[[2-(2-fluorophenyl)ethylamino]methyl]phenyl]ethylamino]-1,2-dihydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one has a molecular weight of 497.59 g/mol, XLogP of 2.95, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[2-[2-[[2-(2-fluorophenyl)ethylamino]methyl]phenyl]ethylamino]-1,2-dihydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 69160024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).