1,3-benzothiazol-2-ylmethyl-methyl-[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]azanium

C19H19F3N3OS+ — CID 8802656

About 1,3-benzothiazol-2-ylmethyl-methyl-[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]azanium

1,3-benzothiazol-2-ylmethyl-methyl-[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]azanium (PubChem CID 8802656) has the molecular formula C19H19F3N3OS+ and a molecular weight of 394.44 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl-methyl-[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]azanium.

Molecular Properties

• Compound Name: 1,3-benzothiazol-2-ylmethyl-methyl-[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]azanium
• PubChem CID: 8802656
• Molecular Formula: C19H19F3N3OS+
• Molecular Weight: 394.44 g/mol
• Exact Mass: 394.12
• IUPAC Name: 1,3-benzothiazol-2-ylmethyl-methyl-[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]azanium
• SMILES: C[C@H](C(=O)Nc1ccc(C(F)(F)F)cc1)[NH+](C)Cc1nc2ccccc2s1
• InChI: InChI=1S/C19H18F3N3OS/c1-12(18(26)23-14-9-7-13(8-10-14)19(20,21)22)25(2)11-17-24-15-5-3-4-6-16(15)27-17/h3-10,12H,11H2,1-2H3,(H,23,26)/p+1/t12-/m1/s1
• InChIKey: QFXVWQADBSGOTJ-GFCCVEGCSA-O
• XLogP: 3.36
• TPSA: 46.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.44
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl-methyl-[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]azanium?

The IUPAC name of 1,3-benzothiazol-2-ylmethyl-methyl-[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]azanium (CID 8802656) is 1,3-benzothiazol-2-ylmethyl-methyl-[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]azanium.

What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl-methyl-[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]azanium?

The canonical SMILES for 1,3-benzothiazol-2-ylmethyl-methyl-[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]azanium is C[C@H](C(=O)Nc1ccc(C(F)(F)F)cc1)[NH+](C)Cc1nc2ccccc2s1.

What is the InChIKey of 1,3-benzothiazol-2-ylmethyl-methyl-[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]azanium?

The InChIKey is QFXVWQADBSGOTJ-GFCCVEGCSA-O. The full InChI is InChI=1S/C19H18F3N3OS/c1-12(18(26)23-14-9-7-13(8-10-14)19(20,21)22)25(2)11-17-24-15-5-3-4-6-16(15)27-17/h3-10,12H,11H2,1-2H3,(H,23,26)/p+1/t12-/m1/s1.

What are the key properties of 1,3-benzothiazol-2-ylmethyl-methyl-[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]azanium?

1,3-benzothiazol-2-ylmethyl-methyl-[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]azanium has a molecular weight of 394.44 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-benzothiazol-2-ylmethyl-methyl-[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]azanium is sourced from PubChem (CID 8802656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).