2-[[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl(3-phenoxypropanoyl)amino]ethyl-dimethylazanium

C21H24N3O4S+ — CID 7510532

IUPAC2-[[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl(3-phenoxypropanoyl)amino]ethyl-dimethylazanium
SMILESC[NH+](C)CCN(C(=O)CCOc1ccccc1)c1nc2cc3c(cc2s1)OCO3
InChIInChI=1S/C21H23N3O4S/c1-23(2)9-10-24(20(25)8-11-26-15-6-4-3-5-7-15)21-22-16-12-17-18(28-14-27-17)13-19(16)29-21/h3-7,12-13H,8-11,14H2,1-2H3/p+1
InChIKeyOAESSTRNWCVWBZ-UHFFFAOYSA-O
MW414.51 g/mol
LogP1.97
Rot. Bonds8

About 2-[[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl(3-phenoxypropanoyl)amino]ethyl-dimethylazanium

2-[[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl(3-phenoxypropanoyl)amino]ethyl-dimethylazanium (PubChem CID 7510532) has the molecular formula C21H24N3O4S+ and a molecular weight of 414.51 g/mol. Its IUPAC name is 2-[[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl(3-phenoxypropanoyl)amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl(3-phenoxypropanoyl)amino]ethyl-dimethylazanium
PubChem CID7510532
Molecular FormulaC21H24N3O4S+
Molecular Weight414.51 g/mol
Exact Mass414.15
IUPAC Name2-[[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl(3-phenoxypropanoyl)amino]ethyl-dimethylazanium
SMILESC[NH+](C)CCN(C(=O)CCOc1ccccc1)c1nc2cc3c(cc2s1)OCO3
InChIInChI=1S/C21H23N3O4S/c1-23(2)9-10-24(20(25)8-11-26-15-6-4-3-5-7-15)21-22-16-12-17-18(28-14-27-17)13-19(16)29-21/h3-7,12-13H,8-11,14H2,1-2H3/p+1
InChIKeyOAESSTRNWCVWBZ-UHFFFAOYSA-O
XLogP1.97
TPSA65.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl(3-phenoxypropanoyl)amino]ethyl-dimethylazanium with MolForge

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Related Compounds

2-[(6-ethyl-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]ethyl-dimethylazanium
CID 7507713
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-phenoxy-N-(pyridin-3-ylmethyl)propanamide
CID 40983620
3-[(6-chloro-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]propyl-dimethylazanium
CID 7208712
dimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]ethyl]azanium
CID 7208127
2-[benzoyl(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7510568
dimethyl-[2-[(6-methylsulfanyl-1,3-benzothiazol-2-yl)-(2-phenoxyacetyl)amino]ethyl]azanium
CID 8702874
N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide
CID 7511183
3-[(4-chloro-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]propyl-dimethylazanium
CID 7512473
3-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]propyl-dimethylazanium
CID 7512678
2-[6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl-(2-phenylacetyl)amino]ethyl-diethylazanium
CID 7511758
3-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)propanamide
CID 24892119
3-butoxy-N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride
CID 44924072

Frequently Asked Questions

What is the IUPAC name of 2-[[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl(3-phenoxypropanoyl)amino]ethyl-dimethylazanium?
The IUPAC name of 2-[[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl(3-phenoxypropanoyl)amino]ethyl-dimethylazanium (CID 7510532) is 2-[[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl(3-phenoxypropanoyl)amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl(3-phenoxypropanoyl)amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl(3-phenoxypropanoyl)amino]ethyl-dimethylazanium is C[NH+](C)CCN(C(=O)CCOc1ccccc1)c1nc2cc3c(cc2s1)OCO3.
What is the InChIKey of 2-[[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl(3-phenoxypropanoyl)amino]ethyl-dimethylazanium?
The InChIKey is OAESSTRNWCVWBZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H23N3O4S/c1-23(2)9-10-24(20(25)8-11-26-15-6-4-3-5-7-15)21-22-16-12-17-18(28-14-27-17)13-19(16)29-21/h3-7,12-13H,8-11,14H2,1-2H3/p+1.
What are the key properties of 2-[[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl(3-phenoxypropanoyl)amino]ethyl-dimethylazanium?
2-[[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl(3-phenoxypropanoyl)amino]ethyl-dimethylazanium has a molecular weight of 414.51 g/mol, XLogP of 1.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl(3-phenoxypropanoyl)amino]ethyl-dimethylazanium is sourced from PubChem (CID 7510532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).