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

C18H19BrN3OS+ — CID 9047785

IUPAC[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2-bromoanilino)-2-oxoethyl]-methylazanium
SMILESC[C@@H](c1nc2ccccc2s1)[NH+](C)CC(=O)Nc1ccccc1Br
InChIInChI=1S/C18H18BrN3OS/c1-12(18-21-15-9-5-6-10-16(15)24-18)22(2)11-17(23)20-14-8-4-3-7-13(14)19/h3-10,12H,11H2,1-2H3,(H,20,23)/p+1/t12-/m0/s1
InChIKeyPVFFDPKWPFUAIX-LBPRGKRZSA-O
MW405.34 g/mol
LogP3.27
Rot. Bonds5

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

[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2-bromoanilino)-2-oxoethyl]-methylazanium (PubChem CID 9047785) has the molecular formula C18H19BrN3OS+ and a molecular weight of 405.34 g/mol. Its IUPAC name is [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2-bromoanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2-bromoanilino)-2-oxoethyl]-methylazanium
PubChem CID9047785
Molecular FormulaC18H19BrN3OS+
Molecular Weight405.34 g/mol
Exact Mass404.04
IUPAC Name[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2-bromoanilino)-2-oxoethyl]-methylazanium
SMILESC[C@@H](c1nc2ccccc2s1)[NH+](C)CC(=O)Nc1ccccc1Br
InChIInChI=1S/C18H18BrN3OS/c1-12(18-21-15-9-5-6-10-16(15)24-18)22(2)11-17(23)20-14-8-4-3-7-13(14)19/h3-10,12H,11H2,1-2H3,(H,20,23)/p+1/t12-/m0/s1
InChIKeyPVFFDPKWPFUAIX-LBPRGKRZSA-O
XLogP3.27
TPSA46.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.34
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(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-cyanoanilino)-2-oxoethyl]-methylazanium
CID 9047447
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-(2-methylsulfonylanilino)-2-oxoethyl]azanium
CID 8805160
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2-cyanoanilino)-2-oxoethyl]-methylazanium
CID 9047449
[(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-(2,6-difluoroanilino)-2-oxoethyl]-methylazanium
CID 9047514
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9047498
1,3-benzothiazol-2-ylmethyl-[2-(2-bromoanilino)-2-oxoethyl]-methylazanium
CID 9252699
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(4-carbamoylanilino)-2-oxoethyl]-methylazanium
CID 9047611
[(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

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2-bromoanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2-bromoanilino)-2-oxoethyl]-methylazanium (CID 9047785) is [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2-bromoanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2-bromoanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2-bromoanilino)-2-oxoethyl]-methylazanium is C[C@@H](c1nc2ccccc2s1)[NH+](C)CC(=O)Nc1ccccc1Br.
What is the InChIKey of [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2-bromoanilino)-2-oxoethyl]-methylazanium?
The InChIKey is PVFFDPKWPFUAIX-LBPRGKRZSA-O. The full InChI is InChI=1S/C18H18BrN3OS/c1-12(18-21-15-9-5-6-10-16(15)24-18)22(2)11-17(23)20-14-8-4-3-7-13(14)19/h3-10,12H,11H2,1-2H3,(H,20,23)/p+1/t12-/m0/s1.
What are the key properties of [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2-bromoanilino)-2-oxoethyl]-methylazanium?
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2-bromoanilino)-2-oxoethyl]-methylazanium has a molecular weight of 405.34 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2-bromoanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 9047785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).