[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[[4-(3-fluorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-methylazanium

C18H18FN6S2+ — CID 9284853

IUPAC[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[[4-(3-fluorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-methylazanium
SMILESC[C@H](c1nc2ccccc2s1)[NH+](C)Cn1nnn(-c2cccc(F)c2)c1=S
InChIInChI=1S/C18H17FN6S2/c1-12(17-20-15-8-3-4-9-16(15)27-17)23(2)11-24-18(26)25(22-21-24)14-7-5-6-13(19)10-14/h3-10,12H,11H2,1-2H3/p+1/t12-/m1/s1
InChIKeyIJRLOULQYWBZJK-GFCCVEGCSA-O
MW401.52 g/mol
LogP2.78
Rot. Bonds5

About [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[[4-(3-fluorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-methylazanium

[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[[4-(3-fluorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-methylazanium (PubChem CID 9284853) has the molecular formula C18H18FN6S2+ and a molecular weight of 401.52 g/mol. Its IUPAC name is [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[[4-(3-fluorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-methylazanium.

Molecular Properties

Compound Name[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[[4-(3-fluorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-methylazanium
PubChem CID9284853
Molecular FormulaC18H18FN6S2+
Molecular Weight401.52 g/mol
Exact Mass401.10
IUPAC Name[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[[4-(3-fluorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-methylazanium
SMILESC[C@H](c1nc2ccccc2s1)[NH+](C)Cn1nnn(-c2cccc(F)c2)c1=S
InChIInChI=1S/C18H17FN6S2/c1-12(17-20-15-8-3-4-9-16(15)27-17)23(2)11-24-18(26)25(22-21-24)14-7-5-6-13(19)10-14/h3-10,12H,11H2,1-2H3/p+1/t12-/m1/s1
InChIKeyIJRLOULQYWBZJK-GFCCVEGCSA-O
XLogP2.78
TPSA52.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.52
LogP ≤ 52.78
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

[(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
1-[[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-4-(3,5-dimethylphenyl)tetrazole-5-thione
CID 9284842
[(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]-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]-[2-(2,6-difluoroanilino)-2-oxoethyl]-methylazanium
CID 9047514
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[(4-cyanophenyl)methyl]-methylazanium
CID 9047220
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[(5-ethyl-2,3-dioxoindol-1-yl)methyl]-methylazanium
CID 9284835
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]-methylazanium
CID 9284657
4-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylazaniumyl]butane-1-sulfonate
CID 8804966
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl]-methylazanium
CID 8805220
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9047418

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[[4-(3-fluorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-methylazanium?
The IUPAC name of [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[[4-(3-fluorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-methylazanium (CID 9284853) is [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[[4-(3-fluorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-methylazanium.
What is the SMILES notation for [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[[4-(3-fluorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-methylazanium?
The canonical SMILES for [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[[4-(3-fluorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-methylazanium is C[C@H](c1nc2ccccc2s1)[NH+](C)Cn1nnn(-c2cccc(F)c2)c1=S.
What is the InChIKey of [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[[4-(3-fluorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-methylazanium?
The InChIKey is IJRLOULQYWBZJK-GFCCVEGCSA-O. The full InChI is InChI=1S/C18H17FN6S2/c1-12(17-20-15-8-3-4-9-16(15)27-17)23(2)11-24-18(26)25(22-21-24)14-7-5-6-13(19)10-14/h3-10,12H,11H2,1-2H3/p+1/t12-/m1/s1.
What are the key properties of [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[[4-(3-fluorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-methylazanium?
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[[4-(3-fluorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-methylazanium has a molecular weight of 401.52 g/mol, XLogP of 2.78, 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]-[[4-(3-fluorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-methylazanium is sourced from PubChem (CID 9284853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).