3-[(4-chlorobenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium

C20H23ClN3O2S+ — CID 7208792

IUPAC3-[(4-chlorobenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
SMILESCOc1cccc2sc(N(CCC[NH+](C)C)C(=O)c3ccc(Cl)cc3)nc12
InChIInChI=1S/C20H22ClN3O2S/c1-23(2)12-5-13-24(19(25)14-8-10-15(21)11-9-14)20-22-18-16(26-3)6-4-7-17(18)27-20/h4,6-11H,5,12-13H2,1-3H3/p+1
InChIKeyPZEBBSBMMXXYGY-UHFFFAOYSA-O
MW404.94 g/mol
LogP3.14
Rot. Bonds7

About 3-[(4-chlorobenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium

3-[(4-chlorobenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium (PubChem CID 7208792) has the molecular formula C20H23ClN3O2S+ and a molecular weight of 404.94 g/mol. Its IUPAC name is 3-[(4-chlorobenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[(4-chlorobenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
PubChem CID7208792
Molecular FormulaC20H23ClN3O2S+
Molecular Weight404.94 g/mol
Exact Mass404.12
IUPAC Name3-[(4-chlorobenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
SMILESCOc1cccc2sc(N(CCC[NH+](C)C)C(=O)c3ccc(Cl)cc3)nc12
InChIInChI=1S/C20H22ClN3O2S/c1-23(2)12-5-13-24(19(25)14-8-10-15(21)11-9-14)20-22-18-16(26-3)6-4-7-17(18)27-20/h4,6-11H,5,12-13H2,1-3H3/p+1
InChIKeyPZEBBSBMMXXYGY-UHFFFAOYSA-O
XLogP3.14
TPSA46.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.94
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(4-chlorobenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium with MolForge

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Related Compounds

3-[(4-cyanobenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7512327
3-[(4-chlorobenzoyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7208834
3-[(4-chloro-1,3-benzothiazol-2-yl)-(2-methoxybenzoyl)amino]propyl-dimethylazanium
CID 7512481
3-[(6-chloro-1,3-benzothiazol-2-yl)-(4-methoxybenzoyl)amino]propyl-dimethylazanium
CID 7512180
4-chloro-N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 7512370
methyl 4-[3-(dimethylamino)propyl-(4-methoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 41347434
3-[(4-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7208741
2-[[2-(4-chlorophenoxy)acetyl]-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507912
3-[benzoyl-(4-fluoro-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7208828
4-tert-butyl-N-[3-(dimethylamino)propyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 41347449
4-bromo-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44923636
3-[[2-(4-ethoxyphenyl)acetyl]-(4-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 8718822

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorobenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium?
The IUPAC name of 3-[(4-chlorobenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium (CID 7208792) is 3-[(4-chlorobenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium.
What is the SMILES notation for 3-[(4-chlorobenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium?
The canonical SMILES for 3-[(4-chlorobenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium is COc1cccc2sc(N(CCC[NH+](C)C)C(=O)c3ccc(Cl)cc3)nc12.
What is the InChIKey of 3-[(4-chlorobenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium?
The InChIKey is PZEBBSBMMXXYGY-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22ClN3O2S/c1-23(2)12-5-13-24(19(25)14-8-10-15(21)11-9-14)20-22-18-16(26-3)6-4-7-17(18)27-20/h4,6-11H,5,12-13H2,1-3H3/p+1.
What are the key properties of 3-[(4-chlorobenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium?
3-[(4-chlorobenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium has a molecular weight of 404.94 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorobenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium is sourced from PubChem (CID 7208792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).