dimethyl-[2-[(6-methylsulfanyl-1,3-benzothiazol-2-yl)-(2-phenoxyacetyl)amino]ethyl]azanium

C20H24N3O2S2+ — CID 8702874

IUPACdimethyl-[2-[(6-methylsulfanyl-1,3-benzothiazol-2-yl)-(2-phenoxyacetyl)amino]ethyl]azanium
SMILESCSc1ccc2nc(N(CC[NH+](C)C)C(=O)COc3ccccc3)sc2c1
InChIInChI=1S/C20H23N3O2S2/c1-22(2)11-12-23(19(24)14-25-15-7-5-4-6-8-15)20-21-17-10-9-16(26-3)13-18(17)27-20/h4-10,13H,11-12,14H2,1-3H3/p+1
InChIKeyVQIXRCSIKSGGCS-UHFFFAOYSA-O
MW402.57 g/mol
LogP2.57
Rot. Bonds8

About dimethyl-[2-[(6-methylsulfanyl-1,3-benzothiazol-2-yl)-(2-phenoxyacetyl)amino]ethyl]azanium

dimethyl-[2-[(6-methylsulfanyl-1,3-benzothiazol-2-yl)-(2-phenoxyacetyl)amino]ethyl]azanium (PubChem CID 8702874) has the molecular formula C20H24N3O2S2+ and a molecular weight of 402.57 g/mol. Its IUPAC name is dimethyl-[2-[(6-methylsulfanyl-1,3-benzothiazol-2-yl)-(2-phenoxyacetyl)amino]ethyl]azanium.

Molecular Properties

Compound Namedimethyl-[2-[(6-methylsulfanyl-1,3-benzothiazol-2-yl)-(2-phenoxyacetyl)amino]ethyl]azanium
PubChem CID8702874
Molecular FormulaC20H24N3O2S2+
Molecular Weight402.57 g/mol
Exact Mass402.13
IUPAC Namedimethyl-[2-[(6-methylsulfanyl-1,3-benzothiazol-2-yl)-(2-phenoxyacetyl)amino]ethyl]azanium
SMILESCSc1ccc2nc(N(CC[NH+](C)C)C(=O)COc3ccccc3)sc2c1
InChIInChI=1S/C20H23N3O2S2/c1-22(2)11-12-23(19(24)14-25-15-7-5-4-6-8-15)20-21-17-10-9-16(26-3)13-18(17)27-20/h4-10,13H,11-12,14H2,1-3H3/p+1
InChIKeyVQIXRCSIKSGGCS-UHFFFAOYSA-O
XLogP2.57
TPSA46.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.57
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze dimethyl-[2-[(6-methylsulfanyl-1,3-benzothiazol-2-yl)-(2-phenoxyacetyl)amino]ethyl]azanium with MolForge

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Related Compounds

2-[[2-(4-chlorophenoxy)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507360
N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]-2-phenoxyacetamide
CID 8703132
2-[(4-methoxy-1,3-benzothiazol-2-yl)-(2-phenoxyacetyl)amino]ethyl-dimethylazanium
CID 7208168
2-[(6-ethyl-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]ethyl-dimethylazanium
CID 7507713
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-phenoxyacetamide;hydrochloride
CID 18563772
N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-phenoxyacetamide
CID 7507488
2-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(2-phenoxyacetyl)amino]ethyl-dimethylazanium
CID 7511076
N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-phenoxyacetamide
CID 7511445
dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-(3-phenylsulfanylpropanoyl)amino]ethyl]azanium
CID 7208003
3-[(6-chloro-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]propyl-dimethylazanium
CID 7208712
2-[[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl(3-phenoxypropanoyl)amino]ethyl-dimethylazanium
CID 7510532
2-[1,3-benzothiazol-2-yl-(2-phenylacetyl)amino]ethyl-dimethylazanium
CID 7294716

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-[(6-methylsulfanyl-1,3-benzothiazol-2-yl)-(2-phenoxyacetyl)amino]ethyl]azanium?
The IUPAC name of dimethyl-[2-[(6-methylsulfanyl-1,3-benzothiazol-2-yl)-(2-phenoxyacetyl)amino]ethyl]azanium (CID 8702874) is dimethyl-[2-[(6-methylsulfanyl-1,3-benzothiazol-2-yl)-(2-phenoxyacetyl)amino]ethyl]azanium.
What is the SMILES notation for dimethyl-[2-[(6-methylsulfanyl-1,3-benzothiazol-2-yl)-(2-phenoxyacetyl)amino]ethyl]azanium?
The canonical SMILES for dimethyl-[2-[(6-methylsulfanyl-1,3-benzothiazol-2-yl)-(2-phenoxyacetyl)amino]ethyl]azanium is CSc1ccc2nc(N(CC[NH+](C)C)C(=O)COc3ccccc3)sc2c1.
What is the InChIKey of dimethyl-[2-[(6-methylsulfanyl-1,3-benzothiazol-2-yl)-(2-phenoxyacetyl)amino]ethyl]azanium?
The InChIKey is VQIXRCSIKSGGCS-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23N3O2S2/c1-22(2)11-12-23(19(24)14-25-15-7-5-4-6-8-15)20-21-17-10-9-16(26-3)13-18(17)27-20/h4-10,13H,11-12,14H2,1-3H3/p+1.
What are the key properties of dimethyl-[2-[(6-methylsulfanyl-1,3-benzothiazol-2-yl)-(2-phenoxyacetyl)amino]ethyl]azanium?
dimethyl-[2-[(6-methylsulfanyl-1,3-benzothiazol-2-yl)-(2-phenoxyacetyl)amino]ethyl]azanium has a molecular weight of 402.57 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-[(6-methylsulfanyl-1,3-benzothiazol-2-yl)-(2-phenoxyacetyl)amino]ethyl]azanium is sourced from PubChem (CID 8702874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).