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

C19H20Cl2N3OS+ — CID 8802852

IUPAC1,3-benzothiazol-2-ylmethyl-[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-methylazanium
SMILESC[C@@H](NC(=O)C[NH+](C)Cc1nc2ccccc2s1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H19Cl2N3OS/c1-12(14-8-7-13(20)9-15(14)21)22-18(25)10-24(2)11-19-23-16-5-3-4-6-17(16)26-19/h3-9,12H,10-11H2,1-2H3,(H,22,25)/p+1/t12-/m1/s1
InChIKeyHVSMZHQUBMYDJY-GFCCVEGCSA-O
MW409.36 g/mol
LogP3.50
Rot. Bonds6

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

1,3-benzothiazol-2-ylmethyl-[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-methylazanium (PubChem CID 8802852) has the molecular formula C19H20Cl2N3OS+ and a molecular weight of 409.36 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl-[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl-[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-methylazanium
PubChem CID8802852
Molecular FormulaC19H20Cl2N3OS+
Molecular Weight409.36 g/mol
Exact Mass408.07
IUPAC Name1,3-benzothiazol-2-ylmethyl-[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-methylazanium
SMILESC[C@@H](NC(=O)C[NH+](C)Cc1nc2ccccc2s1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H19Cl2N3OS/c1-12(14-8-7-13(20)9-15(14)21)22-18(25)10-24(2)11-19-23-16-5-3-4-6-17(16)26-19/h3-9,12H,10-11H2,1-2H3,(H,22,25)/p+1/t12-/m1/s1
InChIKeyHVSMZHQUBMYDJY-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 1,3-benzothiazol-2-ylmethyl-[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-methylazanium with MolForge

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Related Compounds

3-(1,3-benzothiazol-2-yl)-N-[1-(2,4-dichlorophenyl)ethyl]propanamide
CID 24643115
1,3-benzothiazol-2-ylmethyl-[2-(4-chloro-2-methylanilino)-2-oxoethyl]-methylazanium
CID 8802121
1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(2-propan-2-ylanilino)ethyl]azanium
CID 8801735
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl]-(1,3-benzothiazol-2-ylmethyl)-methylazanium
CID 8802149
[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9124102
1,3-benzothiazol-2-ylmethyl-[2-(2,5-difluoroanilino)-2-oxoethyl]-methylazanium
CID 8802166
1,3-benzothiazol-2-ylmethyl-[2-(methoxycarbonylamino)-2-oxoethyl]-methylazanium
CID 8803257
1,3-benzothiazol-2-ylmethyl-methyl-[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium
CID 8803818
1,3-benzothiazol-2-ylmethyl-methyl-[2-(2-methylanilino)-2-oxoethyl]azanium
CID 8801475
1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl]azanium
CID 8801901
1,3-benzothiazol-2-ylmethyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 8729561
1,3-benzothiazol-2-ylmethyl-[2-(3,4-dimethylanilino)-2-oxoethyl]-methylazanium
CID 8801551

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl-[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-methylazanium?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl-[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-methylazanium (CID 8802852) is 1,3-benzothiazol-2-ylmethyl-[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-methylazanium.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl-[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-methylazanium?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl-[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-methylazanium is C[C@@H](NC(=O)C[NH+](C)Cc1nc2ccccc2s1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl-[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-methylazanium?
The InChIKey is HVSMZHQUBMYDJY-GFCCVEGCSA-O. The full InChI is InChI=1S/C19H19Cl2N3OS/c1-12(14-8-7-13(20)9-15(14)21)22-18(25)10-24(2)11-19-23-16-5-3-4-6-17(16)26-19/h3-9,12H,10-11H2,1-2H3,(H,22,25)/p+1/t12-/m1/s1.
What are the key properties of 1,3-benzothiazol-2-ylmethyl-[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-methylazanium?
1,3-benzothiazol-2-ylmethyl-[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-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 1,3-benzothiazol-2-ylmethyl-[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-methylazanium is sourced from PubChem (CID 8802852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).