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

C17H16BrFN2S — CID 9048099

IUPAC(1S)-1-(1,3-benzothiazol-2-yl)-N-[(4-bromo-2-fluorophenyl)methyl]-N-methylethanamine
SMILESC[C@@H](c1nc2ccccc2s1)N(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/t11-/m0/s1
InChIKeyAZETWMGGLDRJGI-NSHDSACASA-N
MW379.30 g/mol
LogP5.39
Rot. Bonds4

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

(1S)-1-(1,3-benzothiazol-2-yl)-N-[(4-bromo-2-fluorophenyl)methyl]-N-methylethanamine (PubChem CID 9048099) has the molecular formula C17H16BrFN2S and a molecular weight of 379.30 g/mol. Its IUPAC name is (1S)-1-(1,3-benzothiazol-2-yl)-N-[(4-bromo-2-fluorophenyl)methyl]-N-methylethanamine.

Molecular Properties

Compound Name(1S)-1-(1,3-benzothiazol-2-yl)-N-[(4-bromo-2-fluorophenyl)methyl]-N-methylethanamine
PubChem CID9048099
Molecular FormulaC17H16BrFN2S
Molecular Weight379.30 g/mol
Exact Mass378.02
IUPAC Name(1S)-1-(1,3-benzothiazol-2-yl)-N-[(4-bromo-2-fluorophenyl)methyl]-N-methylethanamine
SMILESC[C@@H](c1nc2ccccc2s1)N(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/t11-/m0/s1
InChIKeyAZETWMGGLDRJGI-NSHDSACASA-N
XLogP5.39
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.30
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(1,3-benzothiazol-2-yl)-N-[(4-bromo-2-fluorophenyl)methyl]-N-methylethanamine?
The IUPAC name of (1S)-1-(1,3-benzothiazol-2-yl)-N-[(4-bromo-2-fluorophenyl)methyl]-N-methylethanamine (CID 9048099) is (1S)-1-(1,3-benzothiazol-2-yl)-N-[(4-bromo-2-fluorophenyl)methyl]-N-methylethanamine.
What is the SMILES notation for (1S)-1-(1,3-benzothiazol-2-yl)-N-[(4-bromo-2-fluorophenyl)methyl]-N-methylethanamine?
The canonical SMILES for (1S)-1-(1,3-benzothiazol-2-yl)-N-[(4-bromo-2-fluorophenyl)methyl]-N-methylethanamine is C[C@@H](c1nc2ccccc2s1)N(C)Cc1ccc(Br)cc1F.
What is the InChIKey of (1S)-1-(1,3-benzothiazol-2-yl)-N-[(4-bromo-2-fluorophenyl)methyl]-N-methylethanamine?
The InChIKey is AZETWMGGLDRJGI-NSHDSACASA-N. 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/t11-/m0/s1.
What are the key properties of (1S)-1-(1,3-benzothiazol-2-yl)-N-[(4-bromo-2-fluorophenyl)methyl]-N-methylethanamine?
(1S)-1-(1,3-benzothiazol-2-yl)-N-[(4-bromo-2-fluorophenyl)methyl]-N-methylethanamine has a molecular weight of 379.30 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(1,3-benzothiazol-2-yl)-N-[(4-bromo-2-fluorophenyl)methyl]-N-methylethanamine is sourced from PubChem (CID 9048099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).