[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-oxo-2-(2-phenoxyanilino)ethyl]azanium

C24H24N3O2S+ — CID 9047473

IUPAC[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-oxo-2-(2-phenoxyanilino)ethyl]azanium
SMILESC[C@@H](c1nc2ccccc2s1)[NH+](C)CC(=O)Nc1ccccc1Oc1ccccc1
InChIInChI=1S/C24H23N3O2S/c1-17(24-26-20-13-7-9-15-22(20)30-24)27(2)16-23(28)25-19-12-6-8-14-21(19)29-18-10-4-3-5-11-18/h3-15,17H,16H2,1-2H3,(H,25,28)/p+1/t17-/m0/s1
InChIKeyKMXDMSPXUFPSFP-KRWDZBQOSA-O
MW418.54 g/mol
LogP4.30
Rot. Bonds7

About [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-oxo-2-(2-phenoxyanilino)ethyl]azanium

[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-oxo-2-(2-phenoxyanilino)ethyl]azanium (PubChem CID 9047473) has the molecular formula C24H24N3O2S+ and a molecular weight of 418.54 g/mol. Its IUPAC name is [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-oxo-2-(2-phenoxyanilino)ethyl]azanium.

Molecular Properties

Compound Name[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-oxo-2-(2-phenoxyanilino)ethyl]azanium
PubChem CID9047473
Molecular FormulaC24H24N3O2S+
Molecular Weight418.54 g/mol
Exact Mass418.16
IUPAC Name[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-oxo-2-(2-phenoxyanilino)ethyl]azanium
SMILESC[C@@H](c1nc2ccccc2s1)[NH+](C)CC(=O)Nc1ccccc1Oc1ccccc1
InChIInChI=1S/C24H23N3O2S/c1-17(24-26-20-13-7-9-15-22(20)30-24)27(2)16-23(28)25-19-12-6-8-14-21(19)29-18-10-4-3-5-11-18/h3-15,17H,16H2,1-2H3,(H,25,28)/p+1/t17-/m0/s1
InChIKeyKMXDMSPXUFPSFP-KRWDZBQOSA-O
XLogP4.30
TPSA55.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-bromoanilino)-2-oxoethyl]-methylazanium
CID 9047785
[(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-(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]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9047498
[(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]-methyl-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]azanium
CID 9047602
[(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]-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9047522
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(4-carbamoylanilino)-2-oxoethyl]-methylazanium
CID 9047611

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-oxo-2-(2-phenoxyanilino)ethyl]azanium?
The IUPAC name of [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-oxo-2-(2-phenoxyanilino)ethyl]azanium (CID 9047473) is [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-oxo-2-(2-phenoxyanilino)ethyl]azanium.
What is the SMILES notation for [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-oxo-2-(2-phenoxyanilino)ethyl]azanium?
The canonical SMILES for [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-oxo-2-(2-phenoxyanilino)ethyl]azanium is C[C@@H](c1nc2ccccc2s1)[NH+](C)CC(=O)Nc1ccccc1Oc1ccccc1.
What is the InChIKey of [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-oxo-2-(2-phenoxyanilino)ethyl]azanium?
The InChIKey is KMXDMSPXUFPSFP-KRWDZBQOSA-O. The full InChI is InChI=1S/C24H23N3O2S/c1-17(24-26-20-13-7-9-15-22(20)30-24)27(2)16-23(28)25-19-12-6-8-14-21(19)29-18-10-4-3-5-11-18/h3-15,17H,16H2,1-2H3,(H,25,28)/p+1/t17-/m0/s1.
What are the key properties of [(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-oxo-2-(2-phenoxyanilino)ethyl]azanium?
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-oxo-2-(2-phenoxyanilino)ethyl]azanium has a molecular weight of 418.54 g/mol, XLogP of 4.30, 7 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]-methyl-[2-oxo-2-(2-phenoxyanilino)ethyl]azanium is sourced from PubChem (CID 9047473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).