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

C19H19F3N3OS+ — CID 8801731

IUPAC1,3-benzothiazol-2-ylmethyl-methyl-[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]azanium
SMILESC[C@H](C(=O)Nc1cccc(C(F)(F)F)c1)[NH+](C)Cc1nc2ccccc2s1
InChIInChI=1S/C19H18F3N3OS/c1-12(18(26)23-14-7-5-6-13(10-14)19(20,21)22)25(2)11-17-24-15-8-3-4-9-16(15)27-17/h3-10,12H,11H2,1-2H3,(H,23,26)/p+1/t12-/m1/s1
InChIKeyXQTIFDZKFNRYQC-GFCCVEGCSA-O
MW394.44 g/mol
LogP3.36
Rot. Bonds5

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

1,3-benzothiazol-2-ylmethyl-methyl-[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]azanium (PubChem CID 8801731) 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-[3-(trifluoromethyl)anilino]propan-2-yl]azanium.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl-methyl-[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]azanium
PubChem CID8801731
Molecular FormulaC19H19F3N3OS+
Molecular Weight394.44 g/mol
Exact Mass394.12
IUPAC Name1,3-benzothiazol-2-ylmethyl-methyl-[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]azanium
SMILESC[C@H](C(=O)Nc1cccc(C(F)(F)F)c1)[NH+](C)Cc1nc2ccccc2s1
InChIInChI=1S/C19H18F3N3OS/c1-12(18(26)23-14-7-5-6-13(10-14)19(20,21)22)25(2)11-17-24-15-8-3-4-9-16(15)27-17/h3-10,12H,11H2,1-2H3,(H,23,26)/p+1/t12-/m1/s1
InChIKeyXQTIFDZKFNRYQC-GFCCVEGCSA-O
XLogP3.36
TPSA46.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-benzothiazol-2-ylmethyl-methyl-[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]azanium
CID 8802656
1,3-benzothiazol-2-ylmethyl-[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methylazanium
CID 8802577
1,3-benzothiazol-2-ylmethyl-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-methylazanium
CID 8803518
1,3-benzothiazol-2-ylmethyl-methyl-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium
CID 8802473
methyl-[2-oxo-2-(propan-2-ylamino)ethyl]-[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]azanium
CID 8912594
1,3-benzothiazol-2-ylmethyl-[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-methylazanium
CID 8802296
1,3-benzothiazol-2-ylmethyl-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]-methylazanium
CID 8803348
[2-(tert-butylamino)-2-oxoethyl]-methyl-[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]azanium
CID 8756789
2-methyl-3-sulfanyl-N-[3-(trifluoromethyl)phenyl]butanamide
CID 167244697
[2-(2-chloroanilino)-2-oxoethyl]-methyl-[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]azanium
CID 8842574
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 46381159
1,3-benzothiazol-2-ylmethyl-methyl-[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl]azanium
CID 8802236

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl-methyl-[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]azanium?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl-methyl-[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]azanium (CID 8801731) is 1,3-benzothiazol-2-ylmethyl-methyl-[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]azanium.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl-methyl-[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]azanium?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl-methyl-[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]azanium is C[C@H](C(=O)Nc1cccc(C(F)(F)F)c1)[NH+](C)Cc1nc2ccccc2s1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl-methyl-[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]azanium?
The InChIKey is XQTIFDZKFNRYQC-GFCCVEGCSA-O. The full InChI is InChI=1S/C19H18F3N3OS/c1-12(18(26)23-14-7-5-6-13(10-14)19(20,21)22)25(2)11-17-24-15-8-3-4-9-16(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-[3-(trifluoromethyl)anilino]propan-2-yl]azanium?
1,3-benzothiazol-2-ylmethyl-methyl-[(2R)-1-oxo-1-[3-(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-[3-(trifluoromethyl)anilino]propan-2-yl]azanium is sourced from PubChem (CID 8801731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).