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

C21H21FN3OS+ — CID 8805220

IUPAC[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl]-methylazanium
SMILESCc1c(C[NH+](C)[C@@H](C)c2nc3ccccc3s2)noc1-c1ccc(F)cc1
InChIInChI=1S/C21H20FN3OS/c1-13-18(24-26-20(13)15-8-10-16(22)11-9-15)12-25(3)14(2)21-23-17-6-4-5-7-19(17)27-21/h4-11,14H,12H2,1-3H3/p+1/t14-/m0/s1
InChIKeyIGCRTVZIEFVJGB-AWEZNQCLSA-O
MW382.48 g/mol
LogP4.17
Rot. Bonds5

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

[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl]-methylazanium (PubChem CID 8805220) has the molecular formula C21H21FN3OS+ and a molecular weight of 382.48 g/mol. Its IUPAC name is [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl]-methylazanium.

Molecular Properties

Compound Name[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl]-methylazanium
PubChem CID8805220
Molecular FormulaC21H21FN3OS+
Molecular Weight382.48 g/mol
Exact Mass382.14
IUPAC Name[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl]-methylazanium
SMILESCc1c(C[NH+](C)[C@@H](C)c2nc3ccccc3s2)noc1-c1ccc(F)cc1
InChIInChI=1S/C21H20FN3OS/c1-13-18(24-26-20(13)15-8-10-16(22)11-9-15)12-25(3)14(2)21-23-17-6-4-5-7-19(17)27-21/h4-11,14H,12H2,1-3H3/p+1/t14-/m0/s1
InChIKeyIGCRTVZIEFVJGB-AWEZNQCLSA-O
XLogP4.17
TPSA43.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(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-[(2-phenyl-1,3-thiazol-4-yl)methyl]azanium
CID 9047830
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium
CID 9048484
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[(4-cyanophenyl)methyl]-methylazanium
CID 9047220
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135722476
[(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
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-methylazanium
CID 9048182
[(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-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9047418
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[(7-ethyl-2-oxochromen-4-yl)methyl]-methylazanium
CID 9048075
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylazanium
CID 9047983
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]azanium
CID 9284737

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl]-methylazanium?
The IUPAC name of [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl]-methylazanium (CID 8805220) is [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl]-methylazanium.
What is the SMILES notation for [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl]-methylazanium?
The canonical SMILES for [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl]-methylazanium is Cc1c(C[NH+](C)[C@@H](C)c2nc3ccccc3s2)noc1-c1ccc(F)cc1.
What is the InChIKey of [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl]-methylazanium?
The InChIKey is IGCRTVZIEFVJGB-AWEZNQCLSA-O. The full InChI is InChI=1S/C21H20FN3OS/c1-13-18(24-26-20(13)15-8-10-16(22)11-9-15)12-25(3)14(2)21-23-17-6-4-5-7-19(17)27-21/h4-11,14H,12H2,1-3H3/p+1/t14-/m0/s1.
What are the key properties of [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl]-methylazanium?
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl]-methylazanium has a molecular weight of 382.48 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 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]-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl]-methylazanium is sourced from PubChem (CID 8805220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).