3-[(6-chloro-1,3-benzothiazol-2-yl)-(4-methoxybenzoyl)amino]propyl-dimethylazanium

C20H23ClN3O2S+ — CID 7512180

IUPAC3-[(6-chloro-1,3-benzothiazol-2-yl)-(4-methoxybenzoyl)amino]propyl-dimethylazanium
SMILESCOc1ccc(C(=O)N(CCC[NH+](C)C)c2nc3ccc(Cl)cc3s2)cc1
InChIInChI=1S/C20H22ClN3O2S/c1-23(2)11-4-12-24(19(25)14-5-8-16(26-3)9-6-14)20-22-17-10-7-15(21)13-18(17)27-20/h5-10,13H,4,11-12H2,1-3H3/p+1
InChIKeyCVIBBIIWQHDQSG-UHFFFAOYSA-O
MW404.94 g/mol
LogP3.14
Rot. Bonds7

About 3-[(6-chloro-1,3-benzothiazol-2-yl)-(4-methoxybenzoyl)amino]propyl-dimethylazanium

3-[(6-chloro-1,3-benzothiazol-2-yl)-(4-methoxybenzoyl)amino]propyl-dimethylazanium (PubChem CID 7512180) has the molecular formula C20H23ClN3O2S+ and a molecular weight of 404.94 g/mol. Its IUPAC name is 3-[(6-chloro-1,3-benzothiazol-2-yl)-(4-methoxybenzoyl)amino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[(6-chloro-1,3-benzothiazol-2-yl)-(4-methoxybenzoyl)amino]propyl-dimethylazanium
PubChem CID7512180
Molecular FormulaC20H23ClN3O2S+
Molecular Weight404.94 g/mol
Exact Mass404.12
IUPAC Name3-[(6-chloro-1,3-benzothiazol-2-yl)-(4-methoxybenzoyl)amino]propyl-dimethylazanium
SMILESCOc1ccc(C(=O)N(CCC[NH+](C)C)c2nc3ccc(Cl)cc3s2)cc1
InChIInChI=1S/C20H22ClN3O2S/c1-23(2)11-4-12-24(19(25)14-5-8-16(26-3)9-6-14)20-22-17-10-7-15(21)13-18(17)27-20/h5-10,13H,4,11-12H2,1-3H3/p+1
InChIKeyCVIBBIIWQHDQSG-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-[(6-chloro-1,3-benzothiazol-2-yl)-(4-methoxybenzoyl)amino]propyl-dimethylazanium with MolForge

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Related Compounds

N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methoxybenzamide
CID 7512181
2-[(6-chloro-1,3-benzothiazol-2-yl)-(4-methoxybenzoyl)amino]ethyl-diethylazanium
CID 7511394
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methoxybenzamide
CID 7511395
2-[(4-acetylbenzoyl)-(6-chloro-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7208068
2-[(6-chloro-1,3-benzothiazol-2-yl)-(3,4-dimethoxybenzoyl)amino]ethyl-dimethylazanium
CID 7507623
3-[(6-chloro-1,3-benzothiazol-2-yl)-(5-chlorothiophene-2-carbonyl)amino]propyl-dimethylazanium
CID 7512184
2-[(4-butoxybenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507341
2-[(4-ethoxybenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507385
2-[(4-tert-butylbenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507378
3-[(3-chlorobenzoyl)-(6-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7208534
4-chloro-N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 7511225
dimethyl-[3-[(6-methyl-1,3-benzothiazol-2-yl)-(4-propan-2-yloxybenzoyl)amino]propyl]azanium
CID 7208577

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-1,3-benzothiazol-2-yl)-(4-methoxybenzoyl)amino]propyl-dimethylazanium?
The IUPAC name of 3-[(6-chloro-1,3-benzothiazol-2-yl)-(4-methoxybenzoyl)amino]propyl-dimethylazanium (CID 7512180) is 3-[(6-chloro-1,3-benzothiazol-2-yl)-(4-methoxybenzoyl)amino]propyl-dimethylazanium.
What is the SMILES notation for 3-[(6-chloro-1,3-benzothiazol-2-yl)-(4-methoxybenzoyl)amino]propyl-dimethylazanium?
The canonical SMILES for 3-[(6-chloro-1,3-benzothiazol-2-yl)-(4-methoxybenzoyl)amino]propyl-dimethylazanium is COc1ccc(C(=O)N(CCC[NH+](C)C)c2nc3ccc(Cl)cc3s2)cc1.
What is the InChIKey of 3-[(6-chloro-1,3-benzothiazol-2-yl)-(4-methoxybenzoyl)amino]propyl-dimethylazanium?
The InChIKey is CVIBBIIWQHDQSG-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22ClN3O2S/c1-23(2)11-4-12-24(19(25)14-5-8-16(26-3)9-6-14)20-22-17-10-7-15(21)13-18(17)27-20/h5-10,13H,4,11-12H2,1-3H3/p+1.
What are the key properties of 3-[(6-chloro-1,3-benzothiazol-2-yl)-(4-methoxybenzoyl)amino]propyl-dimethylazanium?
3-[(6-chloro-1,3-benzothiazol-2-yl)-(4-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-[(6-chloro-1,3-benzothiazol-2-yl)-(4-methoxybenzoyl)amino]propyl-dimethylazanium is sourced from PubChem (CID 7512180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).