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

C21H24ClN3O3S — CID 44923575

IUPACmethyl 4-[2-(dimethylamino)ethyl-(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(C(=O)N(CCN(C)C)c2nc3c(C)cccc3s2)cc1.Cl
InChIInChI=1S/C21H23N3O3S.ClH/c1-14-6-5-7-17-18(14)22-21(28-17)24(13-12-23(2)3)19(25)15-8-10-16(11-9-15)20(26)27-4;/h5-11H,12-13H2,1-4H3;1H
InChIKeyHPQXWLZLNXDWKM-UHFFFAOYSA-N
MW433.96 g/mol
LogP4.02
Rot. Bonds6

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

methyl 4-[2-(dimethylamino)ethyl-(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate;hydrochloride (PubChem CID 44923575) has the molecular formula C21H24ClN3O3S and a molecular weight of 433.96 g/mol. Its IUPAC name is methyl 4-[2-(dimethylamino)ethyl-(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[2-(dimethylamino)ethyl-(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate;hydrochloride
PubChem CID44923575
Molecular FormulaC21H24ClN3O3S
Molecular Weight433.96 g/mol
Exact Mass433.12
IUPAC Namemethyl 4-[2-(dimethylamino)ethyl-(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(C(=O)N(CCN(C)C)c2nc3c(C)cccc3s2)cc1.Cl
InChIInChI=1S/C21H23N3O3S.ClH/c1-14-6-5-7-17-18(14)22-21(28-17)24(13-12-23(2)3)19(25)15-8-10-16(11-9-15)20(26)27-4;/h5-11H,12-13H2,1-4H3;1H
InChIKeyHPQXWLZLNXDWKM-UHFFFAOYSA-N
XLogP4.02
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.96
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-(dimethylamino)-N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7489824
methyl 4-[(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-[2-(dimethylamino)ethyl]carbamoyl]benzoate;hydrochloride
CID 44929036
methyl 4-[(4-chloro-1,3-benzothiazol-2-yl)-[3-(dimethylamino)propyl]carbamoyl]benzoate;hydrochloride
CID 16808825
methyl 4-[3-(dimethylamino)propyl-(4-methoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 41347434
N-[2-(dimethylamino)ethyl]-3,5-dimethoxy-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7507787
methyl 4-[3-(dimethylamino)propyl-(4-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 41347537
N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-propan-2-yloxybenzamide;hydrochloride
CID 44930219
N-[3-(dimethylamino)propyl]-3,4-dimethyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 16808731
4-(diethylamino)-N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44930220
N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide;hydrochloride
CID 44923588
methyl 4-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-[2-(dimethylamino)ethyl]carbamoyl]benzoate;hydrochloride
CID 44924825
N-[3-(dimethylamino)propyl]-4-(dimethylsulfamoyl)-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 16808722

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(dimethylamino)ethyl-(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate;hydrochloride?
The IUPAC name of methyl 4-[2-(dimethylamino)ethyl-(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate;hydrochloride (CID 44923575) is methyl 4-[2-(dimethylamino)ethyl-(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 4-[2-(dimethylamino)ethyl-(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate;hydrochloride?
The canonical SMILES for methyl 4-[2-(dimethylamino)ethyl-(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate;hydrochloride is COC(=O)c1ccc(C(=O)N(CCN(C)C)c2nc3c(C)cccc3s2)cc1.Cl.
What is the InChIKey of methyl 4-[2-(dimethylamino)ethyl-(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate;hydrochloride?
The InChIKey is HPQXWLZLNXDWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S.ClH/c1-14-6-5-7-17-18(14)22-21(28-17)24(13-12-23(2)3)19(25)15-8-10-16(11-9-15)20(26)27-4;/h5-11H,12-13H2,1-4H3;1H.
What are the key properties of methyl 4-[2-(dimethylamino)ethyl-(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate;hydrochloride?
methyl 4-[2-(dimethylamino)ethyl-(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate;hydrochloride has a molecular weight of 433.96 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(dimethylamino)ethyl-(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate;hydrochloride is sourced from PubChem (CID 44923575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).