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

C25H26FN3O3S — CID 24900813

IUPAC7-[(1R)-2-[2-[3-[[(2-fluorophenyl)methylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCc4ccccc4F)c3)c2s1
InChIInChI=1S/C25H26FN3O3S/c26-20-7-2-1-6-18(20)14-28-13-17-5-3-4-16(12-17)10-11-27-15-22(31)19-8-9-21(30)23-24(19)33-25(32)29-23/h1-9,12,22,27-28,30-31H,10-11,13-15H2,(H,29,32)/t22-/m0/s1
InChIKeyQFGOTCHUFZRMMD-QFIPXVFZSA-N
MW467.57 g/mol
LogP3.59
Rot. Bonds10

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

7-[(1R)-2-[2-[3-[[(2-fluorophenyl)methylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one (PubChem CID 24900813) has the molecular formula C25H26FN3O3S and a molecular weight of 467.57 g/mol. Its IUPAC name is 7-[(1R)-2-[2-[3-[[(2-fluorophenyl)methylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name7-[(1R)-2-[2-[3-[[(2-fluorophenyl)methylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
PubChem CID24900813
Molecular FormulaC25H26FN3O3S
Molecular Weight467.57 g/mol
Exact Mass467.17
IUPAC Name7-[(1R)-2-[2-[3-[[(2-fluorophenyl)methylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCc4ccccc4F)c3)c2s1
InChIInChI=1S/C25H26FN3O3S/c26-20-7-2-1-6-18(20)14-28-13-17-5-3-4-16(12-17)10-11-27-15-22(31)19-8-9-21(30)23-24(19)33-25(32)29-23/h1-9,12,22,27-28,30-31H,10-11,13-15H2,(H,29,32)/t22-/m0/s1
InChIKeyQFGOTCHUFZRMMD-QFIPXVFZSA-N
XLogP3.59
TPSA97.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 53.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R)-2-[2-[3-[[(2-fluorophenyl)methylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?
The IUPAC name of 7-[(1R)-2-[2-[3-[[(2-fluorophenyl)methylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one (CID 24900813) is 7-[(1R)-2-[2-[3-[[(2-fluorophenyl)methylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 7-[(1R)-2-[2-[3-[[(2-fluorophenyl)methylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 7-[(1R)-2-[2-[3-[[(2-fluorophenyl)methylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one is O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCc4ccccc4F)c3)c2s1.
What is the InChIKey of 7-[(1R)-2-[2-[3-[[(2-fluorophenyl)methylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?
The InChIKey is QFGOTCHUFZRMMD-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H26FN3O3S/c26-20-7-2-1-6-18(20)14-28-13-17-5-3-4-16(12-17)10-11-27-15-22(31)19-8-9-21(30)23-24(19)33-25(32)29-23/h1-9,12,22,27-28,30-31H,10-11,13-15H2,(H,29,32)/t22-/m0/s1.
What are the key properties of 7-[(1R)-2-[2-[3-[[(2-fluorophenyl)methylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?
7-[(1R)-2-[2-[3-[[(2-fluorophenyl)methylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one has a molecular weight of 467.57 g/mol, XLogP of 3.59, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R)-2-[2-[3-[[(2-fluorophenyl)methylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 24900813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).