[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2-cyanoanilino)-2-oxoethyl]-methylazanium

C19H19N4OS+ — CID 9047447

IUPAC[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2-cyanoanilino)-2-oxoethyl]-methylazanium
SMILESC[C@@H](c1nc2ccccc2s1)[NH+](C)CC(=O)Nc1ccccc1C#N
InChIInChI=1S/C19H18N4OS/c1-13(19-22-16-9-5-6-10-17(16)25-19)23(2)12-18(24)21-15-8-4-3-7-14(15)11-20/h3-10,13H,12H2,1-2H3,(H,21,24)/p+1/t13-/m0/s1
InChIKeyWHRNSUAJKZMNRU-ZDUSSCGKSA-O
MW351.46 g/mol
LogP2.38
Rot. Bonds5

About [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2-cyanoanilino)-2-oxoethyl]-methylazanium

[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2-cyanoanilino)-2-oxoethyl]-methylazanium (PubChem CID 9047447) has the molecular formula C19H19N4OS+ and a molecular weight of 351.46 g/mol. Its IUPAC name is [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2-cyanoanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2-cyanoanilino)-2-oxoethyl]-methylazanium
PubChem CID9047447
Molecular FormulaC19H19N4OS+
Molecular Weight351.46 g/mol
Exact Mass351.13
IUPAC Name[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2-cyanoanilino)-2-oxoethyl]-methylazanium
SMILESC[C@@H](c1nc2ccccc2s1)[NH+](C)CC(=O)Nc1ccccc1C#N
InChIInChI=1S/C19H18N4OS/c1-13(19-22-16-9-5-6-10-17(16)25-19)23(2)12-18(24)21-15-8-4-3-7-14(15)11-20/h3-10,13H,12H2,1-2H3,(H,21,24)/p+1/t13-/m0/s1
InChIKeyWHRNSUAJKZMNRU-ZDUSSCGKSA-O
XLogP2.38
TPSA70.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.46
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2-cyanoanilino)-2-oxoethyl]-methylazanium
CID 9047449
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-(naphthalen-1-ylamino)-2-oxoethyl]azanium
CID 9047486
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2-bromoanilino)-2-oxoethyl]-methylazanium
CID 9047785
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-(2-methylsulfonylanilino)-2-oxoethyl]azanium
CID 8805160
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-oxo-2-(2-phenoxyanilino)ethyl]azanium
CID 9047473
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9047418
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(4-carbamoylanilino)-2-oxoethyl]-methylazanium
CID 9047611
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2,6-difluoroanilino)-2-oxoethyl]-methylazanium
CID 9047514
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9047498
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]azanium
CID 9047602
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9047405
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylazanium
CID 9047983

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2-cyanoanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2-cyanoanilino)-2-oxoethyl]-methylazanium (CID 9047447) is [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2-cyanoanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2-cyanoanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2-cyanoanilino)-2-oxoethyl]-methylazanium is C[C@@H](c1nc2ccccc2s1)[NH+](C)CC(=O)Nc1ccccc1C#N.
What is the InChIKey of [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2-cyanoanilino)-2-oxoethyl]-methylazanium?
The InChIKey is WHRNSUAJKZMNRU-ZDUSSCGKSA-O. The full InChI is InChI=1S/C19H18N4OS/c1-13(19-22-16-9-5-6-10-17(16)25-19)23(2)12-18(24)21-15-8-4-3-7-14(15)11-20/h3-10,13H,12H2,1-2H3,(H,21,24)/p+1/t13-/m0/s1.
What are the key properties of [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2-cyanoanilino)-2-oxoethyl]-methylazanium?
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2-cyanoanilino)-2-oxoethyl]-methylazanium has a molecular weight of 351.46 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2-cyanoanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 9047447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).