[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]-methylazanium

C19H20Cl2N3OS+ — CID 9047997

IUPAC[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]-methylazanium
SMILESC[C@H](c1nc2ccccc2s1)[NH+](C)CC(=O)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H19Cl2N3OS/c1-12(19-23-16-5-3-4-6-17(16)26-19)24(2)11-18(25)22-10-13-7-8-14(20)9-15(13)21/h3-9,12H,10-11H2,1-2H3,(H,22,25)/p+1/t12-/m1/s1
InChIKeyKBWVDXQADLVXAU-GFCCVEGCSA-O
MW409.36 g/mol
LogP3.50
Rot. Bonds6

About [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]-methylazanium

[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]-methylazanium (PubChem CID 9047997) has the molecular formula C19H20Cl2N3OS+ and a molecular weight of 409.36 g/mol. Its IUPAC name is [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]-methylazanium
PubChem CID9047997
Molecular FormulaC19H20Cl2N3OS+
Molecular Weight409.36 g/mol
Exact Mass408.07
IUPAC Name[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]-methylazanium
SMILESC[C@H](c1nc2ccccc2s1)[NH+](C)CC(=O)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H19Cl2N3OS/c1-12(19-23-16-5-3-4-6-17(16)26-19)24(2)11-18(25)22-10-13-7-8-14(20)9-15(13)21/h3-9,12H,10-11H2,1-2H3,(H,22,25)/p+1/t12-/m1/s1
InChIKeyKBWVDXQADLVXAU-GFCCVEGCSA-O
XLogP3.50
TPSA46.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]-methylazanium with MolForge

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Related Compounds

[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9047522
[(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]-methyl-[2-(naphthalen-1-ylamino)-2-oxoethyl]azanium
CID 9047486
[(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-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]azanium
CID 8805132
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylazanium
CID 9047983
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium
CID 9048484
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2-bromoanilino)-2-oxoethyl]-methylazanium
CID 9047785
1-(1,3-benzothiazol-2-yl)-2-(2,4-dichlorophenyl)-N-methylethanamine
CID 43314686
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9047498
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium
CID 9048133

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]-methylazanium?
The IUPAC name of [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]-methylazanium (CID 9047997) is [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]-methylazanium.
What is the SMILES notation for [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]-methylazanium?
The canonical SMILES for [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]-methylazanium is C[C@H](c1nc2ccccc2s1)[NH+](C)CC(=O)NCc1ccc(Cl)cc1Cl.
What is the InChIKey of [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]-methylazanium?
The InChIKey is KBWVDXQADLVXAU-GFCCVEGCSA-O. The full InChI is InChI=1S/C19H19Cl2N3OS/c1-12(19-23-16-5-3-4-6-17(16)26-19)24(2)11-18(25)22-10-13-7-8-14(20)9-15(13)21/h3-9,12H,10-11H2,1-2H3,(H,22,25)/p+1/t12-/m1/s1.
What are the key properties of [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]-methylazanium?
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]-methylazanium has a molecular weight of 409.36 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]-methylazanium is sourced from PubChem (CID 9047997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).