N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbenzamide

C20H22ClN3OS2 — CID 7580403

IUPACN-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbenzamide
SMILESCSc1ccc(C(=O)N(CCN(C)C)c2nc3c(C)c(Cl)ccc3s2)cc1
InChIInChI=1S/C20H22ClN3OS2/c1-13-16(21)9-10-17-18(13)22-20(27-17)24(12-11-23(2)3)19(25)14-5-7-15(26-4)8-6-14/h5-10H,11-12H2,1-4H3
InChIKeyLCZDRJNHYBVECW-UHFFFAOYSA-N
MW420.00 g/mol
LogP5.19
Rot. Bonds6

About N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbenzamide

N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbenzamide (PubChem CID 7580403) has the molecular formula C20H22ClN3OS2 and a molecular weight of 420.00 g/mol. Its IUPAC name is N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbenzamide
PubChem CID7580403
Molecular FormulaC20H22ClN3OS2
Molecular Weight420.00 g/mol
Exact Mass419.09
IUPAC NameN-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbenzamide
SMILESCSc1ccc(C(=O)N(CCN(C)C)c2nc3c(C)c(Cl)ccc3s2)cc1
InChIInChI=1S/C20H22ClN3OS2/c1-13-16(21)9-10-17-18(13)22-20(27-17)24(12-11-23(2)3)19(25)14-5-7-15(26-4)8-6-14/h5-10H,11-12H2,1-4H3
InChIKeyLCZDRJNHYBVECW-UHFFFAOYSA-N
XLogP5.19
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.00
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methylsulfanylbenzamide
CID 7580318
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbenzamide;hydrochloride
CID 44929116
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44937094
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 40959335
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanyl-N-[2-(dimethylamino)ethyl]propanamide
CID 41026611
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,5-dimethylfuran-3-carboxamide
CID 43962544
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbenzamide;hydrochloride
CID 44927848
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)sulfanylacetamide
CID 41320432
4-chloro-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44947181
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-ethylsulfonylbenzamide;hydrochloride
CID 44928636
N-benzyl-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylbenzamide
CID 41115931
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]propanamide
CID 43965365

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbenzamide?
The IUPAC name of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbenzamide (CID 7580403) is N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbenzamide.
What is the SMILES notation for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbenzamide?
The canonical SMILES for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbenzamide is CSc1ccc(C(=O)N(CCN(C)C)c2nc3c(C)c(Cl)ccc3s2)cc1.
What is the InChIKey of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbenzamide?
The InChIKey is LCZDRJNHYBVECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3OS2/c1-13-16(21)9-10-17-18(13)22-20(27-17)24(12-11-23(2)3)19(25)14-5-7-15(26-4)8-6-14/h5-10H,11-12H2,1-4H3.
What are the key properties of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbenzamide?
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbenzamide has a molecular weight of 420.00 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbenzamide is sourced from PubChem (CID 7580403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).