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

C21H23Cl2N3O3S — CID 16808825

IUPACmethyl 4-[(4-chloro-1,3-benzothiazol-2-yl)-[3-(dimethylamino)propyl]carbamoyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3c(Cl)cccc3s2)cc1.Cl
InChIInChI=1S/C21H22ClN3O3S.ClH/c1-24(2)12-5-13-25(21-23-18-16(22)6-4-7-17(18)29-21)19(26)14-8-10-15(11-9-14)20(27)28-3;/h4,6-11H,5,12-13H2,1-3H3;1H
InChIKeyREDRDXNMZZHPQU-UHFFFAOYSA-N
MW468.41 g/mol
LogP4.76
Rot. Bonds7

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

methyl 4-[(4-chloro-1,3-benzothiazol-2-yl)-[3-(dimethylamino)propyl]carbamoyl]benzoate;hydrochloride (PubChem CID 16808825) has the molecular formula C21H23Cl2N3O3S and a molecular weight of 468.41 g/mol. Its IUPAC name is methyl 4-[(4-chloro-1,3-benzothiazol-2-yl)-[3-(dimethylamino)propyl]carbamoyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[(4-chloro-1,3-benzothiazol-2-yl)-[3-(dimethylamino)propyl]carbamoyl]benzoate;hydrochloride
PubChem CID16808825
Molecular FormulaC21H23Cl2N3O3S
Molecular Weight468.41 g/mol
Exact Mass467.08
IUPAC Namemethyl 4-[(4-chloro-1,3-benzothiazol-2-yl)-[3-(dimethylamino)propyl]carbamoyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3c(Cl)cccc3s2)cc1.Cl
InChIInChI=1S/C21H22ClN3O3S.ClH/c1-24(2)12-5-13-25(21-23-18-16(22)6-4-7-17(18)29-21)19(26)14-8-10-15(11-9-14)20(27)28-3;/h4,6-11H,5,12-13H2,1-3H3;1H
InChIKeyREDRDXNMZZHPQU-UHFFFAOYSA-N
XLogP4.76
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.41
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 4-[3-(dimethylamino)propyl-(4-methoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 41347434
methyl 4-[3-(dimethylamino)propyl-(4-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 41347537
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,4-dimethoxybenzamide
CID 16808820
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-ethoxybenzamide
CID 7208911
2-[(4-chloro-1,3-benzothiazol-2-yl)-(4-methoxycarbonylbenzoyl)amino]ethyl-dimethylazanium
CID 7208251
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methylsulfanylbenzamide
CID 7580318
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,4,5-trimethoxybenzamide;hydrochloride
CID 44930490
4-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
CID 43963928
methyl 4-[2-(dimethylamino)ethyl-(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate;hydrochloride
CID 44923575
methyl 4-[(4-chloro-1,3-benzothiazol-2-yl)-(3-imidazol-1-ylpropyl)carbamoyl]benzoate;hydrochloride
CID 44908448
methyl 4-[benzyl-(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 41109852
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,4-dimethoxybenzamide
CID 7208241

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-chloro-1,3-benzothiazol-2-yl)-[3-(dimethylamino)propyl]carbamoyl]benzoate;hydrochloride?
The IUPAC name of methyl 4-[(4-chloro-1,3-benzothiazol-2-yl)-[3-(dimethylamino)propyl]carbamoyl]benzoate;hydrochloride (CID 16808825) is methyl 4-[(4-chloro-1,3-benzothiazol-2-yl)-[3-(dimethylamino)propyl]carbamoyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 4-[(4-chloro-1,3-benzothiazol-2-yl)-[3-(dimethylamino)propyl]carbamoyl]benzoate;hydrochloride?
The canonical SMILES for methyl 4-[(4-chloro-1,3-benzothiazol-2-yl)-[3-(dimethylamino)propyl]carbamoyl]benzoate;hydrochloride is COC(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3c(Cl)cccc3s2)cc1.Cl.
What is the InChIKey of methyl 4-[(4-chloro-1,3-benzothiazol-2-yl)-[3-(dimethylamino)propyl]carbamoyl]benzoate;hydrochloride?
The InChIKey is REDRDXNMZZHPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3S.ClH/c1-24(2)12-5-13-25(21-23-18-16(22)6-4-7-17(18)29-21)19(26)14-8-10-15(11-9-14)20(27)28-3;/h4,6-11H,5,12-13H2,1-3H3;1H.
What are the key properties of methyl 4-[(4-chloro-1,3-benzothiazol-2-yl)-[3-(dimethylamino)propyl]carbamoyl]benzoate;hydrochloride?
methyl 4-[(4-chloro-1,3-benzothiazol-2-yl)-[3-(dimethylamino)propyl]carbamoyl]benzoate;hydrochloride has a molecular weight of 468.41 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-chloro-1,3-benzothiazol-2-yl)-[3-(dimethylamino)propyl]carbamoyl]benzoate;hydrochloride is sourced from PubChem (CID 16808825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).