N-(6-bromo-1,3-benzothiazol-2-yl)-2-(2,4-dichlorophenoxy)-N-[2-(diethylamino)ethyl]acetamide

C21H22BrCl2N3O2S — CID 43959509

IUPACN-(6-bromo-1,3-benzothiazol-2-yl)-2-(2,4-dichlorophenoxy)-N-[2-(diethylamino)ethyl]acetamide
SMILESCCN(CC)CCN(C(=O)COc1ccc(Cl)cc1Cl)c1nc2ccc(Br)cc2s1
InChIInChI=1S/C21H22BrCl2N3O2S/c1-3-26(4-2)9-10-27(21-25-17-7-5-14(22)11-19(17)30-21)20(28)13-29-18-8-6-15(23)12-16(18)24/h5-8,11-12H,3-4,9-10,13H2,1-2H3
InChIKeyDGKSQYDOHVFJDH-UHFFFAOYSA-N
MW531.30 g/mol
LogP6.12
Rot. Bonds9

About N-(6-bromo-1,3-benzothiazol-2-yl)-2-(2,4-dichlorophenoxy)-N-[2-(diethylamino)ethyl]acetamide

N-(6-bromo-1,3-benzothiazol-2-yl)-2-(2,4-dichlorophenoxy)-N-[2-(diethylamino)ethyl]acetamide (PubChem CID 43959509) has the molecular formula C21H22BrCl2N3O2S and a molecular weight of 531.30 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-2-(2,4-dichlorophenoxy)-N-[2-(diethylamino)ethyl]acetamide.

Molecular Properties

Compound NameN-(6-bromo-1,3-benzothiazol-2-yl)-2-(2,4-dichlorophenoxy)-N-[2-(diethylamino)ethyl]acetamide
PubChem CID43959509
Molecular FormulaC21H22BrCl2N3O2S
Molecular Weight531.30 g/mol
Exact Mass529.00
IUPAC NameN-(6-bromo-1,3-benzothiazol-2-yl)-2-(2,4-dichlorophenoxy)-N-[2-(diethylamino)ethyl]acetamide
SMILESCCN(CC)CCN(C(=O)COc1ccc(Cl)cc1Cl)c1nc2ccc(Br)cc2s1
InChIInChI=1S/C21H22BrCl2N3O2S/c1-3-26(4-2)9-10-27(21-25-17-7-5-14(22)11-19(17)30-21)20(28)13-29-18-8-6-15(23)12-16(18)24/h5-8,11-12H,3-4,9-10,13H2,1-2H3
InChIKeyDGKSQYDOHVFJDH-UHFFFAOYSA-N
XLogP6.12
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.30
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-(6-bromo-1,3-benzothiazol-2-yl)-2-(2,4-dichlorophenoxy)-N-[2-(diethylamino)ethyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(6-chloro-1,3-benzothiazol-2-yl)-2-(2,4-dichlorophenoxy)-N-[2-(diethylamino)ethyl]acetamide;hydrochloride
CID 44925467
2-(2,4-dichlorophenoxy)-N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44925028
2-(2,4-dichlorophenoxy)-N-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44947373
2-(2,4-dichlorophenoxy)-N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)acetamide
CID 41346063
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(2-methoxyphenoxy)acetamide
CID 43960653
N-(1,3-benzothiazol-2-yl)-2-(2,4-dichlorophenoxy)-N-[2-(dimethylamino)ethyl]acetamide;hydrochloride
CID 44922659
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(3-methylphenoxy)acetamide
CID 43961435
N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-[3-(dimethylamino)propyl]acetamide;hydrochloride
CID 44929993
2-(2,4-dichlorophenoxy)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]acetamide
CID 41344114
2-(4-chlorophenoxy)-N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44926558
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3,4-dimethoxybenzamide;hydrochloride
CID 44925557
N-(1,3-benzothiazol-2-yl)-N-benzyl-2-(2,4-dichlorophenoxy)acetamide
CID 41109508

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-2-(2,4-dichlorophenoxy)-N-[2-(diethylamino)ethyl]acetamide?
The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-2-(2,4-dichlorophenoxy)-N-[2-(diethylamino)ethyl]acetamide (CID 43959509) is N-(6-bromo-1,3-benzothiazol-2-yl)-2-(2,4-dichlorophenoxy)-N-[2-(diethylamino)ethyl]acetamide.
What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-2-(2,4-dichlorophenoxy)-N-[2-(diethylamino)ethyl]acetamide?
The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-2-(2,4-dichlorophenoxy)-N-[2-(diethylamino)ethyl]acetamide is CCN(CC)CCN(C(=O)COc1ccc(Cl)cc1Cl)c1nc2ccc(Br)cc2s1.
What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-2-(2,4-dichlorophenoxy)-N-[2-(diethylamino)ethyl]acetamide?
The InChIKey is DGKSQYDOHVFJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrCl2N3O2S/c1-3-26(4-2)9-10-27(21-25-17-7-5-14(22)11-19(17)30-21)20(28)13-29-18-8-6-15(23)12-16(18)24/h5-8,11-12H,3-4,9-10,13H2,1-2H3.
What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-2-(2,4-dichlorophenoxy)-N-[2-(diethylamino)ethyl]acetamide?
N-(6-bromo-1,3-benzothiazol-2-yl)-2-(2,4-dichlorophenoxy)-N-[2-(diethylamino)ethyl]acetamide has a molecular weight of 531.30 g/mol, XLogP of 6.12, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-1,3-benzothiazol-2-yl)-2-(2,4-dichlorophenoxy)-N-[2-(diethylamino)ethyl]acetamide is sourced from PubChem (CID 43959509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).