[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium

C19H21N6S2+ — CID 9284689

IUPAC[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium
SMILESC[C@H](c1nc2ccccc2s1)[NH+](C)Cn1nc(-c2ccncc2)n(C)c1=S
InChIInChI=1S/C19H20N6S2/c1-13(18-21-15-6-4-5-7-16(15)27-18)23(2)12-25-19(26)24(3)17(22-25)14-8-10-20-11-9-14/h4-11,13H,12H2,1-3H3/p+1/t13-/m1/s1
InChIKeyPKBRWGUPJVQKSE-CYBMUJFWSA-O
MW397.55 g/mol
LogP2.86
Rot. Bonds5

About [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium

[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium (PubChem CID 9284689) has the molecular formula C19H21N6S2+ and a molecular weight of 397.55 g/mol. Its IUPAC name is [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium.

Molecular Properties

Compound Name[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium
PubChem CID9284689
Molecular FormulaC19H21N6S2+
Molecular Weight397.55 g/mol
Exact Mass397.13
IUPAC Name[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium
SMILESC[C@H](c1nc2ccccc2s1)[NH+](C)Cn1nc(-c2ccncc2)n(C)c1=S
InChIInChI=1S/C19H20N6S2/c1-13(18-21-15-6-4-5-7-16(15)27-18)23(2)12-25-19(26)24(3)17(22-25)14-8-10-20-11-9-14/h4-11,13H,12H2,1-3H3/p+1/t13-/m1/s1
InChIKeyPKBRWGUPJVQKSE-CYBMUJFWSA-O
XLogP2.86
TPSA52.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.55
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[[5-(furan-2-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-methylazanium
CID 9284679
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[[4-(3-fluorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-methylazanium
CID 9284853
[(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
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[(2-phenyl-1,3-thiazol-4-yl)methyl]azanium
CID 9047830
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[(4-cyanophenyl)methyl]-methylazanium
CID 9047220
[(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]-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]-methylazanium
CID 9284657
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]azanium
CID 9047602
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9047418
2-[[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-4-phenyl-1,2,4-triazole-3-thione
CID 31540692
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[(5-ethyl-2,3-dioxoindol-1-yl)methyl]-methylazanium
CID 9284835

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium?
The IUPAC name of [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium (CID 9284689) is [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium.
What is the SMILES notation for [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium?
The canonical SMILES for [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium is C[C@H](c1nc2ccccc2s1)[NH+](C)Cn1nc(-c2ccncc2)n(C)c1=S.
What is the InChIKey of [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium?
The InChIKey is PKBRWGUPJVQKSE-CYBMUJFWSA-O. The full InChI is InChI=1S/C19H20N6S2/c1-13(18-21-15-6-4-5-7-16(15)27-18)23(2)12-25-19(26)24(3)17(22-25)14-8-10-20-11-9-14/h4-11,13H,12H2,1-3H3/p+1/t13-/m1/s1.
What are the key properties of [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium?
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium has a molecular weight of 397.55 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium is sourced from PubChem (CID 9284689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).