[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[(4-cyanophenyl)methyl]-methylazanium

C18H18N3S+ — CID 9047220

IUPAC[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[(4-cyanophenyl)methyl]-methylazanium
SMILESC[C@H](c1nc2ccccc2s1)[NH+](C)Cc1ccc(C#N)cc1
InChIInChI=1S/C18H17N3S/c1-13(18-20-16-5-3-4-6-17(16)22-18)21(2)12-15-9-7-14(11-19)8-10-15/h3-10,13H,12H2,1-2H3/p+1/t13-/m1/s1
InChIKeyABUSSGSPYFQGAA-CYBMUJFWSA-O
MW308.43 g/mol
LogP2.94
Rot. Bonds4

About [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[(4-cyanophenyl)methyl]-methylazanium

[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[(4-cyanophenyl)methyl]-methylazanium (PubChem CID 9047220) has the molecular formula C18H18N3S+ and a molecular weight of 308.43 g/mol. Its IUPAC name is [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[(4-cyanophenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[(4-cyanophenyl)methyl]-methylazanium
PubChem CID9047220
Molecular FormulaC18H18N3S+
Molecular Weight308.43 g/mol
Exact Mass308.12
IUPAC Name[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[(4-cyanophenyl)methyl]-methylazanium
SMILESC[C@H](c1nc2ccccc2s1)[NH+](C)Cc1ccc(C#N)cc1
InChIInChI=1S/C18H17N3S/c1-13(18-20-16-5-3-4-6-17(16)22-18)21(2)12-15-9-7-14(11-19)8-10-15/h3-10,13H,12H2,1-2H3/p+1/t13-/m1/s1
InChIKeyABUSSGSPYFQGAA-CYBMUJFWSA-O
XLogP2.94
TPSA41.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[(2-phenyl-1,3-thiazol-4-yl)methyl]azanium
CID 9047830
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2-cyanoanilino)-2-oxoethyl]-methylazanium
CID 9047447
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2-cyanoanilino)-2-oxoethyl]-methylazanium
CID 9047449
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-methylazanium
CID 8804992
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135722476
4-[(1,3-benzothiazol-2-ylamino)methyl]benzonitrile
CID 47267559
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[(7-ethyl-2-oxochromen-4-yl)methyl]-methylazanium
CID 9048075
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]azanium
CID 8805214
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]azanium
CID 9284737
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]azanium
CID 9284735
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]azanium
CID 9047602
4-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylazaniumyl]butane-1-sulfonate
CID 8804966

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[(4-cyanophenyl)methyl]-methylazanium?
The IUPAC name of [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[(4-cyanophenyl)methyl]-methylazanium (CID 9047220) is [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[(4-cyanophenyl)methyl]-methylazanium.
What is the SMILES notation for [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[(4-cyanophenyl)methyl]-methylazanium?
The canonical SMILES for [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[(4-cyanophenyl)methyl]-methylazanium is C[C@H](c1nc2ccccc2s1)[NH+](C)Cc1ccc(C#N)cc1.
What is the InChIKey of [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[(4-cyanophenyl)methyl]-methylazanium?
The InChIKey is ABUSSGSPYFQGAA-CYBMUJFWSA-O. The full InChI is InChI=1S/C18H17N3S/c1-13(18-20-16-5-3-4-6-17(16)22-18)21(2)12-15-9-7-14(11-19)8-10-15/h3-10,13H,12H2,1-2H3/p+1/t13-/m1/s1.
What are the key properties of [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[(4-cyanophenyl)methyl]-methylazanium?
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[(4-cyanophenyl)methyl]-methylazanium has a molecular weight of 308.43 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[(4-cyanophenyl)methyl]-methylazanium is sourced from PubChem (CID 9047220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).