N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylsulfanylbenzamide

C19H20BrN3OS2 — CID 41045381

IUPACN-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylsulfanylbenzamide
SMILESCSc1ccccc1C(=O)N(CCN(C)C)c1nc2ccc(Br)cc2s1
InChIInChI=1S/C19H20BrN3OS2/c1-22(2)10-11-23(18(24)14-6-4-5-7-16(14)25-3)19-21-15-9-8-13(20)12-17(15)26-19/h4-9,12H,10-11H2,1-3H3
InChIKeyVFSNPUYUCUXXSH-UHFFFAOYSA-N
MW450.43 g/mol
LogP4.99
Rot. Bonds6

About N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylsulfanylbenzamide

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylsulfanylbenzamide (PubChem CID 41045381) has the molecular formula C19H20BrN3OS2 and a molecular weight of 450.43 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylsulfanylbenzamide
PubChem CID41045381
Molecular FormulaC19H20BrN3OS2
Molecular Weight450.43 g/mol
Exact Mass449.02
IUPAC NameN-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylsulfanylbenzamide
SMILESCSc1ccccc1C(=O)N(CCN(C)C)c1nc2ccc(Br)cc2s1
InChIInChI=1S/C19H20BrN3OS2/c1-22(2)10-11-23(18(24)14-6-4-5-7-16(14)25-3)19-21-15-9-8-13(20)12-17(15)26-19/h4-9,12H,10-11H2,1-3H3
InChIKeyVFSNPUYUCUXXSH-UHFFFAOYSA-N
XLogP4.99
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.43
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylbenzamide;hydrochloride
CID 44923384
N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-methylsulfanylbenzamide;hydrochloride
CID 44927904
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylsulfonylbenzamide
CID 41045379
N-(6-bromo-1,3-benzothiazol-2-yl)-2-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 29071769
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methylsulfonylbenzamide
CID 41045417
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methoxybenzamide
CID 18563990
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,3-benzothiazole-2-carboxamide
CID 18563988
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-ethylsulfanylbenzamide;hydrochloride
CID 44928001
N-(6-bromo-1,3-benzothiazol-2-yl)-3-chloro-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
CID 44923323
5-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]furan-2-carboxamide
CID 43960890
N-[2-(dimethylamino)ethyl]-2-ethylsulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44927938
dimethyl-[2-[(2-methylsulfanylbenzoyl)-(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]azanium
CID 7580232

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylsulfanylbenzamide?
The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylsulfanylbenzamide (CID 41045381) is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylsulfanylbenzamide.
What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylsulfanylbenzamide?
The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylsulfanylbenzamide is CSc1ccccc1C(=O)N(CCN(C)C)c1nc2ccc(Br)cc2s1.
What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylsulfanylbenzamide?
The InChIKey is VFSNPUYUCUXXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3OS2/c1-22(2)10-11-23(18(24)14-6-4-5-7-16(14)25-3)19-21-15-9-8-13(20)12-17(15)26-19/h4-9,12H,10-11H2,1-3H3.
What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylsulfanylbenzamide?
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylsulfanylbenzamide has a molecular weight of 450.43 g/mol, XLogP of 4.99, 6 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)-N-[2-(dimethylamino)ethyl]-2-methylsulfanylbenzamide is sourced from PubChem (CID 41045381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).