N-(1,3-benzothiazol-2-yl)-2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-methoxyethyl)acetamide

C20H19BrN2O4S — CID 55546116

IUPACN-(1,3-benzothiazol-2-yl)-2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-methoxyethyl)acetamide
SMILESCOCCN(C(=O)Cc1cc2c(cc1Br)OCCO2)c1nc2ccccc2s1
InChIInChI=1S/C20H19BrN2O4S/c1-25-7-6-23(20-22-15-4-2-3-5-18(15)28-20)19(24)11-13-10-16-17(12-14(13)21)27-9-8-26-16/h2-5,10,12H,6-9,11H2,1H3
InChIKeyIHILLVPHMWGCGI-UHFFFAOYSA-N
MW463.35 g/mol
LogP4.05
Rot. Bonds6

About N-(1,3-benzothiazol-2-yl)-2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-methoxyethyl)acetamide

N-(1,3-benzothiazol-2-yl)-2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-methoxyethyl)acetamide (PubChem CID 55546116) has the molecular formula C20H19BrN2O4S and a molecular weight of 463.35 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-methoxyethyl)acetamide
PubChem CID55546116
Molecular FormulaC20H19BrN2O4S
Molecular Weight463.35 g/mol
Exact Mass462.02
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-methoxyethyl)acetamide
SMILESCOCCN(C(=O)Cc1cc2c(cc1Br)OCCO2)c1nc2ccccc2s1
InChIInChI=1S/C20H19BrN2O4S/c1-25-7-6-23(20-22-15-4-2-3-5-18(15)28-20)19(24)11-13-10-16-17(12-14(13)21)27-9-8-26-16/h2-5,10,12H,6-9,11H2,1H3
InChIKeyIHILLVPHMWGCGI-UHFFFAOYSA-N
XLogP4.05
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.35
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[1,3-benzothiazol-2-yl(2-methoxyethyl)amino]-2-oxoethyl]-5-bromo-N-methylthiophene-2-carboxamide
CID 55871506
N-(1,3-benzothiazol-2-yl)-2-(1H-indol-3-yl)-N-(2-methoxyethyl)acetamide
CID 34261879
N-(1,3-benzothiazol-2-yl)-2-bromo-4-fluoro-N-(2-methoxyethyl)benzamide
CID 34264564
N-(1,3-benzothiazol-2-yl)-2-tert-butylsulfanyl-N-(2-methoxyethyl)acetamide
CID 86921353
(1R)-N-(1,3-benzothiazol-2-yl)-2,2-dichloro-N-(2-methoxyethyl)-1-methylcyclopropane-1-carboxamide
CID 30797762
N-(1,3-benzothiazol-2-yl)-N-ethyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 18193246
2-(1,3-benzodioxol-5-yl)-N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]acetamide
CID 41107190
N-(1,3-benzothiazol-2-yl)-2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-N-(2-methoxyethyl)acetamide
CID 55580881
N-(1,3-benzothiazol-2-yl)-2-(4-chloro-2-methylphenoxy)-N-(2-methoxyethyl)acetamide
CID 34262166
N-(1,3-benzothiazol-2-yl)-3-(2,4-dimethylphenoxy)-N-(2-methoxyethyl)propanamide
CID 55580882
(2R,3R)-N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)-2-methyloxane-3-carboxamide
CID 99795891
N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 55546170

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-methoxyethyl)acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-methoxyethyl)acetamide (CID 55546116) is N-(1,3-benzothiazol-2-yl)-2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-methoxyethyl)acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-methoxyethyl)acetamide is COCCN(C(=O)Cc1cc2c(cc1Br)OCCO2)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-methoxyethyl)acetamide?
The InChIKey is IHILLVPHMWGCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O4S/c1-25-7-6-23(20-22-15-4-2-3-5-18(15)28-20)19(24)11-13-10-16-17(12-14(13)21)27-9-8-26-16/h2-5,10,12H,6-9,11H2,1H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-methoxyethyl)acetamide?
N-(1,3-benzothiazol-2-yl)-2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-methoxyethyl)acetamide has a molecular weight of 463.35 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 55546116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).