3-bromo-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride

C18H18BrCl2N3OS — CID 44923933

IUPAC3-bromo-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
SMILESCN(C)CCN(C(=O)c1cccc(Br)c1)c1nc2c(Cl)cccc2s1.Cl
InChIInChI=1S/C18H17BrClN3OS.ClH/c1-22(2)9-10-23(17(24)12-5-3-6-13(19)11-12)18-21-16-14(20)7-4-8-15(16)25-18;/h3-8,11H,9-10H2,1-2H3;1H
InChIKeyIUQSZHWWWSTWLT-UHFFFAOYSA-N
MW475.24 g/mol
LogP5.34
Rot. Bonds5

About 3-bromo-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride

3-bromo-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride (PubChem CID 44923933) has the molecular formula C18H18BrCl2N3OS and a molecular weight of 475.24 g/mol. Its IUPAC name is 3-bromo-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride.

Molecular Properties

Compound Name3-bromo-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
PubChem CID44923933
Molecular FormulaC18H18BrCl2N3OS
Molecular Weight475.24 g/mol
Exact Mass472.97
IUPAC Name3-bromo-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
SMILESCN(C)CCN(C(=O)c1cccc(Br)c1)c1nc2c(Cl)cccc2s1.Cl
InChIInChI=1S/C18H17BrClN3OS.ClH/c1-22(2)9-10-23(17(24)12-5-3-6-13(19)11-12)18-21-16-14(20)7-4-8-15(16)25-18;/h3-8,11H,9-10H2,1-2H3;1H
InChIKeyIUQSZHWWWSTWLT-UHFFFAOYSA-N
XLogP5.34
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.24
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-methoxybenzamide;hydrochloride
CID 44923934
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]naphthalene-2-carboxamide
CID 41343947
3-bromo-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 41344409
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide;hydrochloride
CID 44923980
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,4-dimethoxybenzamide
CID 7208241
3-chloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
CID 44926207
3-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide
CID 41344757
3-chloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide
CID 41345670
3-bromo-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44928646
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,6-difluorobenzamide;hydrochloride
CID 44923991
2,5-dichloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide
CID 41343915
3-bromo-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
CID 44924789

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride?
The IUPAC name of 3-bromo-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride (CID 44923933) is 3-bromo-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride.
What is the SMILES notation for 3-bromo-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride?
The canonical SMILES for 3-bromo-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride is CN(C)CCN(C(=O)c1cccc(Br)c1)c1nc2c(Cl)cccc2s1.Cl.
What is the InChIKey of 3-bromo-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride?
The InChIKey is IUQSZHWWWSTWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrClN3OS.ClH/c1-22(2)9-10-23(17(24)12-5-3-6-13(19)11-12)18-21-16-14(20)7-4-8-15(16)25-18;/h3-8,11H,9-10H2,1-2H3;1H.
What are the key properties of 3-bromo-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride?
3-bromo-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride has a molecular weight of 475.24 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride is sourced from PubChem (CID 44923933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).