3-[(4-chloro-1,3-benzothiazol-2-yl)-(2-methoxybenzoyl)amino]propyl-dimethylazanium

C20H23ClN3O2S+ — CID 7512481

IUPAC3-[(4-chloro-1,3-benzothiazol-2-yl)-(2-methoxybenzoyl)amino]propyl-dimethylazanium
SMILESCOc1ccccc1C(=O)N(CCC[NH+](C)C)c1nc2c(Cl)cccc2s1
InChIInChI=1S/C20H22ClN3O2S/c1-23(2)12-7-13-24(19(25)14-8-4-5-10-16(14)26-3)20-22-18-15(21)9-6-11-17(18)27-20/h4-6,8-11H,7,12-13H2,1-3H3/p+1
InChIKeyRDINOKPNVHNYPH-UHFFFAOYSA-O
MW404.94 g/mol
LogP3.14
Rot. Bonds7

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

3-[(4-chloro-1,3-benzothiazol-2-yl)-(2-methoxybenzoyl)amino]propyl-dimethylazanium (PubChem CID 7512481) has the molecular formula C20H23ClN3O2S+ and a molecular weight of 404.94 g/mol. Its IUPAC name is 3-[(4-chloro-1,3-benzothiazol-2-yl)-(2-methoxybenzoyl)amino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[(4-chloro-1,3-benzothiazol-2-yl)-(2-methoxybenzoyl)amino]propyl-dimethylazanium
PubChem CID7512481
Molecular FormulaC20H23ClN3O2S+
Molecular Weight404.94 g/mol
Exact Mass404.12
IUPAC Name3-[(4-chloro-1,3-benzothiazol-2-yl)-(2-methoxybenzoyl)amino]propyl-dimethylazanium
SMILESCOc1ccccc1C(=O)N(CCC[NH+](C)C)c1nc2c(Cl)cccc2s1
InChIInChI=1S/C20H22ClN3O2S/c1-23(2)12-7-13-24(19(25)14-8-4-5-10-16(14)26-3)20-22-18-15(21)9-6-11-17(18)27-20/h4-6,8-11H,7,12-13H2,1-3H3/p+1
InChIKeyRDINOKPNVHNYPH-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-chloro-1,3-benzothiazol-2-yl)-(2-methoxybenzoyl)amino]propyl-dimethylazanium with MolForge

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Related Compounds

3-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(2-methoxybenzoyl)amino]propyl-dimethylazanium
CID 7512760
3-[(2-chlorobenzoyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7208836
3-[(4-chlorobenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7208792
N-[2-(dimethylamino)ethyl]-2-methoxy-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 7507934
2-[(2-chlorobenzoyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7508037
3-[(4-chloro-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]propyl-dimethylazanium
CID 7512473
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]naphthalene-1-carboxamide;hydrochloride
CID 44930542
N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-methoxybenzamide;hydrochloride
CID 44930384
2-[(2,5-dimethylbenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507963
3-[(4-cyanobenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7512327
2-[(4-chloro-1,3-benzothiazol-2-yl)-(4-methoxycarbonylbenzoyl)amino]ethyl-dimethylazanium
CID 7208251
2-[(2-methoxybenzoyl)-(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507275

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-1,3-benzothiazol-2-yl)-(2-methoxybenzoyl)amino]propyl-dimethylazanium?
The IUPAC name of 3-[(4-chloro-1,3-benzothiazol-2-yl)-(2-methoxybenzoyl)amino]propyl-dimethylazanium (CID 7512481) is 3-[(4-chloro-1,3-benzothiazol-2-yl)-(2-methoxybenzoyl)amino]propyl-dimethylazanium.
What is the SMILES notation for 3-[(4-chloro-1,3-benzothiazol-2-yl)-(2-methoxybenzoyl)amino]propyl-dimethylazanium?
The canonical SMILES for 3-[(4-chloro-1,3-benzothiazol-2-yl)-(2-methoxybenzoyl)amino]propyl-dimethylazanium is COc1ccccc1C(=O)N(CCC[NH+](C)C)c1nc2c(Cl)cccc2s1.
What is the InChIKey of 3-[(4-chloro-1,3-benzothiazol-2-yl)-(2-methoxybenzoyl)amino]propyl-dimethylazanium?
The InChIKey is RDINOKPNVHNYPH-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22ClN3O2S/c1-23(2)12-7-13-24(19(25)14-8-4-5-10-16(14)26-3)20-22-18-15(21)9-6-11-17(18)27-20/h4-6,8-11H,7,12-13H2,1-3H3/p+1.
What are the key properties of 3-[(4-chloro-1,3-benzothiazol-2-yl)-(2-methoxybenzoyl)amino]propyl-dimethylazanium?
3-[(4-chloro-1,3-benzothiazol-2-yl)-(2-methoxybenzoyl)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-chloro-1,3-benzothiazol-2-yl)-(2-methoxybenzoyl)amino]propyl-dimethylazanium is sourced from PubChem (CID 7512481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).