[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[(4-bromo-2-fluorophenyl)methyl]-methylazanium

C17H17BrFN2S+ — CID 9048098

IUPAC[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[(4-bromo-2-fluorophenyl)methyl]-methylazanium
SMILESC[C@@H](c1nc2ccccc2s1)[NH+](C)Cc1ccc(Br)cc1F
InChIInChI=1S/C17H16BrFN2S/c1-11(17-20-15-5-3-4-6-16(15)22-17)21(2)10-12-7-8-13(18)9-14(12)19/h3-9,11H,10H2,1-2H3/p+1/t11-/m0/s1
InChIKeyAZETWMGGLDRJGI-NSHDSACASA-O
MW380.31 g/mol
LogP3.97
Rot. Bonds4

About [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[(4-bromo-2-fluorophenyl)methyl]-methylazanium

[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[(4-bromo-2-fluorophenyl)methyl]-methylazanium (PubChem CID 9048098) has the molecular formula C17H17BrFN2S+ and a molecular weight of 380.31 g/mol. Its IUPAC name is [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[(4-bromo-2-fluorophenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[(4-bromo-2-fluorophenyl)methyl]-methylazanium
PubChem CID9048098
Molecular FormulaC17H17BrFN2S+
Molecular Weight380.31 g/mol
Exact Mass379.03
IUPAC Name[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[(4-bromo-2-fluorophenyl)methyl]-methylazanium
SMILESC[C@@H](c1nc2ccccc2s1)[NH+](C)Cc1ccc(Br)cc1F
InChIInChI=1S/C17H16BrFN2S/c1-11(17-20-15-5-3-4-6-16(15)22-17)21(2)10-12-7-8-13(18)9-14(12)19/h3-9,11H,10H2,1-2H3/p+1/t11-/m0/s1
InChIKeyAZETWMGGLDRJGI-NSHDSACASA-O
XLogP3.97
TPSA17.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.31
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[(4-bromo-2-fluorophenyl)methyl]-methylazanium?
The IUPAC name of [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[(4-bromo-2-fluorophenyl)methyl]-methylazanium (CID 9048098) is [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[(4-bromo-2-fluorophenyl)methyl]-methylazanium.
What is the SMILES notation for [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[(4-bromo-2-fluorophenyl)methyl]-methylazanium?
The canonical SMILES for [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[(4-bromo-2-fluorophenyl)methyl]-methylazanium is C[C@@H](c1nc2ccccc2s1)[NH+](C)Cc1ccc(Br)cc1F.
What is the InChIKey of [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[(4-bromo-2-fluorophenyl)methyl]-methylazanium?
The InChIKey is AZETWMGGLDRJGI-NSHDSACASA-O. The full InChI is InChI=1S/C17H16BrFN2S/c1-11(17-20-15-5-3-4-6-16(15)22-17)21(2)10-12-7-8-13(18)9-14(12)19/h3-9,11H,10H2,1-2H3/p+1/t11-/m0/s1.
What are the key properties of [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[(4-bromo-2-fluorophenyl)methyl]-methylazanium?
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[(4-bromo-2-fluorophenyl)methyl]-methylazanium has a molecular weight of 380.31 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[(4-bromo-2-fluorophenyl)methyl]-methylazanium is sourced from PubChem (CID 9048098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).