N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-ethylsulfanylbenzamide;hydrochloride

C20H23Cl2N3OS2 — CID 44928001

IUPACN-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-ethylsulfanylbenzamide;hydrochloride
SMILESCCSc1ccccc1C(=O)N(CCN(C)C)c1nc2ccc(Cl)cc2s1.Cl
InChIInChI=1S/C20H22ClN3OS2.ClH/c1-4-26-17-8-6-5-7-15(17)19(25)24(12-11-23(2)3)20-22-16-10-9-14(21)13-18(16)27-20;/h5-10,13H,4,11-12H2,1-3H3;1H
InChIKeyUVSABSXDDKMZFQ-UHFFFAOYSA-N
MW456.46 g/mol
LogP5.69
Rot. Bonds7

About N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-ethylsulfanylbenzamide;hydrochloride

N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-ethylsulfanylbenzamide;hydrochloride (PubChem CID 44928001) has the molecular formula C20H23Cl2N3OS2 and a molecular weight of 456.46 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-ethylsulfanylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-ethylsulfanylbenzamide;hydrochloride
PubChem CID44928001
Molecular FormulaC20H23Cl2N3OS2
Molecular Weight456.46 g/mol
Exact Mass455.07
IUPAC NameN-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-ethylsulfanylbenzamide;hydrochloride
SMILESCCSc1ccccc1C(=O)N(CCN(C)C)c1nc2ccc(Cl)cc2s1.Cl
InChIInChI=1S/C20H22ClN3OS2.ClH/c1-4-26-17-8-6-5-7-15(17)19(25)24(12-11-23(2)3)20-22-16-10-9-14(21)13-18(16)27-20;/h5-10,13H,4,11-12H2,1-3H3;1H
InChIKeyUVSABSXDDKMZFQ-UHFFFAOYSA-N
XLogP5.69
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.46
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(dimethylamino)ethyl]-2-ethylsulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44927938
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylbenzamide
CID 7507632
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1,3-benzothiazole-2-carboxamide
CID 7208073
N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-methylsulfanylbenzamide;hydrochloride
CID 44927904
2-bromo-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
CID 41347138
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylsulfanylbenzamide
CID 41045381
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-phenylacetamide;hydrochloride
CID 16808305
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-ethylsulfanylbenzamide;hydrochloride
CID 44931927
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-ethylsulfanylbenzamide;hydrochloride
CID 44931931
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-phenylquinoline-4-carboxamide
CID 43958599
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,5-dimethylfuran-3-carboxamide
CID 43961894
N-[3-(dimethylamino)propyl]-2-ethylsulfanyl-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44932066

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-ethylsulfanylbenzamide;hydrochloride?
The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-ethylsulfanylbenzamide;hydrochloride (CID 44928001) is N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-ethylsulfanylbenzamide;hydrochloride.
What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-ethylsulfanylbenzamide;hydrochloride?
The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-ethylsulfanylbenzamide;hydrochloride is CCSc1ccccc1C(=O)N(CCN(C)C)c1nc2ccc(Cl)cc2s1.Cl.
What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-ethylsulfanylbenzamide;hydrochloride?
The InChIKey is UVSABSXDDKMZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3OS2.ClH/c1-4-26-17-8-6-5-7-15(17)19(25)24(12-11-23(2)3)20-22-16-10-9-14(21)13-18(16)27-20;/h5-10,13H,4,11-12H2,1-3H3;1H.
What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-ethylsulfanylbenzamide;hydrochloride?
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-ethylsulfanylbenzamide;hydrochloride has a molecular weight of 456.46 g/mol, XLogP of 5.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-ethylsulfanylbenzamide;hydrochloride is sourced from PubChem (CID 44928001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).