N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylsulfanylbenzamide

C20H22ClN3OS2 — CID 25319115

IUPACN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylsulfanylbenzamide
SMILESCSc1ccccc1C(=O)N(CCN(C)C)c1nc2c(C)cc(Cl)cc2s1
InChIInChI=1S/C20H22ClN3OS2/c1-13-11-14(21)12-17-18(13)22-20(27-17)24(10-9-23(2)3)19(25)15-7-5-6-8-16(15)26-4/h5-8,11-12H,9-10H2,1-4H3
InChIKeyYRZQALGOPWIOHM-UHFFFAOYSA-N
MW420.00 g/mol
LogP5.19
Rot. Bonds6

About N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylsulfanylbenzamide

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylsulfanylbenzamide (PubChem CID 25319115) has the molecular formula C20H22ClN3OS2 and a molecular weight of 420.00 g/mol. Its IUPAC name is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylsulfanylbenzamide
PubChem CID25319115
Molecular FormulaC20H22ClN3OS2
Molecular Weight420.00 g/mol
Exact Mass419.09
IUPAC NameN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylsulfanylbenzamide
SMILESCSc1ccccc1C(=O)N(CCN(C)C)c1nc2c(C)cc(Cl)cc2s1
InChIInChI=1S/C20H22ClN3OS2/c1-13-11-14(21)12-17-18(13)22-20(27-17)24(10-9-23(2)3)19(25)15-7-5-6-8-16(15)26-4/h5-8,11-12H,9-10H2,1-4H3
InChIKeyYRZQALGOPWIOHM-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-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbenzamide;hydrochloride
CID 44929116
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1H-indole-3-carboxamide
CID 43963344
2,5-dichloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]thiophene-3-carboxamide
CID 43965570
4-chloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
CID 44928985
N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-methylsulfanylbenzamide
CID 41046430
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,2-diphenylacetamide
CID 43963059
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]acetamide
CID 43963395
2-chloro-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44946324
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-methylsulfonylbenzamide
CID 25319124
5-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]thiophene-2-carboxamide
CID 25318982
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-methylsulfanylbenzamide;hydrochloride
CID 44932517
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]naphthalene-1-carboxamide
CID 43963151

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylsulfanylbenzamide?
The IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylsulfanylbenzamide (CID 25319115) is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylsulfanylbenzamide.
What is the SMILES notation for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylsulfanylbenzamide?
The canonical SMILES for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylsulfanylbenzamide is CSc1ccccc1C(=O)N(CCN(C)C)c1nc2c(C)cc(Cl)cc2s1.
What is the InChIKey of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylsulfanylbenzamide?
The InChIKey is YRZQALGOPWIOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3OS2/c1-13-11-14(21)12-17-18(13)22-20(27-17)24(10-9-23(2)3)19(25)15-7-5-6-8-16(15)26-4/h5-8,11-12H,9-10H2,1-4H3.
What are the key properties of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylsulfanylbenzamide?
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-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-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylsulfanylbenzamide is sourced from PubChem (CID 25319115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).