methyl 4-[(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-[2-(dimethylamino)ethyl]carbamoyl]benzoate;hydrochloride

C21H23Cl2N3O3S — CID 44929036

IUPACmethyl 4-[(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-[2-(dimethylamino)ethyl]carbamoyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(C(=O)N(CCN(C)C)c2nc3c(C)cc(Cl)cc3s2)cc1.Cl
InChIInChI=1S/C21H22ClN3O3S.ClH/c1-13-11-16(22)12-17-18(13)23-21(29-17)25(10-9-24(2)3)19(26)14-5-7-15(8-6-14)20(27)28-4;/h5-8,11-12H,9-10H2,1-4H3;1H
InChIKeyOJVKIWFEARZUMD-UHFFFAOYSA-N
MW468.41 g/mol
LogP4.67
Rot. Bonds6

About methyl 4-[(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-[2-(dimethylamino)ethyl]carbamoyl]benzoate;hydrochloride

methyl 4-[(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-[2-(dimethylamino)ethyl]carbamoyl]benzoate;hydrochloride (PubChem CID 44929036) has the molecular formula C21H23Cl2N3O3S and a molecular weight of 468.41 g/mol. Its IUPAC name is methyl 4-[(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-[2-(dimethylamino)ethyl]carbamoyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-[2-(dimethylamino)ethyl]carbamoyl]benzoate;hydrochloride
PubChem CID44929036
Molecular FormulaC21H23Cl2N3O3S
Molecular Weight468.41 g/mol
Exact Mass467.08
IUPAC Namemethyl 4-[(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-[2-(dimethylamino)ethyl]carbamoyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(C(=O)N(CCN(C)C)c2nc3c(C)cc(Cl)cc3s2)cc1.Cl
InChIInChI=1S/C21H22ClN3O3S.ClH/c1-13-11-16(22)12-17-18(13)23-21(29-17)25(10-9-24(2)3)19(26)14-5-7-15(8-6-14)20(27)28-4;/h5-8,11-12H,9-10H2,1-4H3;1H
InChIKeyOJVKIWFEARZUMD-UHFFFAOYSA-N
XLogP4.67
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.41
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-[2-(dimethylamino)ethyl]carbamoyl]benzoate;hydrochloride with MolForge

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Related Compounds

4-chloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
CID 44928985
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbenzamide;hydrochloride
CID 44929116
methyl 4-[2-(dimethylamino)ethyl-(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate;hydrochloride
CID 44923575
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,5-dimethoxybenzamide
CID 25318952
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-cyano-N-[3-(dimethylamino)propyl]benzamide;hydrochloride
CID 44932421
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-ethylsulfanylbenzamide;hydrochloride
CID 44932522
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 43963354
4-acetyl-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44924487
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
methyl 4-[(4-chloro-1,3-benzothiazol-2-yl)-[3-(dimethylamino)propyl]carbamoyl]benzoate;hydrochloride
CID 16808825
4-[benzyl(ethyl)sulfamoyl]-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide
CID 43963078

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-[2-(dimethylamino)ethyl]carbamoyl]benzoate;hydrochloride?
The IUPAC name of methyl 4-[(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-[2-(dimethylamino)ethyl]carbamoyl]benzoate;hydrochloride (CID 44929036) is methyl 4-[(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-[2-(dimethylamino)ethyl]carbamoyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 4-[(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-[2-(dimethylamino)ethyl]carbamoyl]benzoate;hydrochloride?
The canonical SMILES for methyl 4-[(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-[2-(dimethylamino)ethyl]carbamoyl]benzoate;hydrochloride is COC(=O)c1ccc(C(=O)N(CCN(C)C)c2nc3c(C)cc(Cl)cc3s2)cc1.Cl.
What is the InChIKey of methyl 4-[(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-[2-(dimethylamino)ethyl]carbamoyl]benzoate;hydrochloride?
The InChIKey is OJVKIWFEARZUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3S.ClH/c1-13-11-16(22)12-17-18(13)23-21(29-17)25(10-9-24(2)3)19(26)14-5-7-15(8-6-14)20(27)28-4;/h5-8,11-12H,9-10H2,1-4H3;1H.
What are the key properties of methyl 4-[(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-[2-(dimethylamino)ethyl]carbamoyl]benzoate;hydrochloride?
methyl 4-[(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-[2-(dimethylamino)ethyl]carbamoyl]benzoate;hydrochloride has a molecular weight of 468.41 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-[2-(dimethylamino)ethyl]carbamoyl]benzoate;hydrochloride is sourced from PubChem (CID 44929036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).