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

C20H23ClN3O3S+ — CID 7507623

IUPAC2-[(6-chloro-1,3-benzothiazol-2-yl)-(3,4-dimethoxybenzoyl)amino]ethyl-dimethylazanium
SMILESCOc1ccc(C(=O)N(CC[NH+](C)C)c2nc3ccc(Cl)cc3s2)cc1OC
InChIInChI=1S/C20H22ClN3O3S/c1-23(2)9-10-24(20-22-15-7-6-14(21)12-18(15)28-20)19(25)13-5-8-16(26-3)17(11-13)27-4/h5-8,11-12H,9-10H2,1-4H3/p+1
InChIKeyHJOYNLKATYPKSB-UHFFFAOYSA-O
MW420.94 g/mol
LogP2.76
Rot. Bonds7

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

2-[(6-chloro-1,3-benzothiazol-2-yl)-(3,4-dimethoxybenzoyl)amino]ethyl-dimethylazanium (PubChem CID 7507623) has the molecular formula C20H23ClN3O3S+ and a molecular weight of 420.94 g/mol. Its IUPAC name is 2-[(6-chloro-1,3-benzothiazol-2-yl)-(3,4-dimethoxybenzoyl)amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(6-chloro-1,3-benzothiazol-2-yl)-(3,4-dimethoxybenzoyl)amino]ethyl-dimethylazanium
PubChem CID7507623
Molecular FormulaC20H23ClN3O3S+
Molecular Weight420.94 g/mol
Exact Mass420.11
IUPAC Name2-[(6-chloro-1,3-benzothiazol-2-yl)-(3,4-dimethoxybenzoyl)amino]ethyl-dimethylazanium
SMILESCOc1ccc(C(=O)N(CC[NH+](C)C)c2nc3ccc(Cl)cc3s2)cc1OC
InChIInChI=1S/C20H22ClN3O3S/c1-23(2)9-10-24(20-22-15-7-6-14(21)12-18(15)28-20)19(25)13-5-8-16(26-3)17(11-13)27-4/h5-8,11-12H,9-10H2,1-4H3/p+1
InChIKeyHJOYNLKATYPKSB-UHFFFAOYSA-O
XLogP2.76
TPSA56.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.94
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(6-chloro-1,3-benzothiazol-2-yl)-(3,4-dimethoxybenzoyl)amino]ethyl-dimethylazanium with MolForge

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Related Compounds

2-[(4-acetylbenzoyl)-(6-chloro-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7208068
3-[(6-chloro-1,3-benzothiazol-2-yl)-(4-methoxybenzoyl)amino]propyl-dimethylazanium
CID 7512180
2-[(6-chloro-1,3-benzothiazol-2-yl)-(4-nitrobenzoyl)amino]ethyl-dimethylazanium
CID 7507604
2-[(6-chloro-1,3-benzothiazol-2-yl)-(4-methoxybenzoyl)amino]ethyl-diethylazanium
CID 7511394
N-(5-chloro-1,3-benzothiazol-2-yl)-N-ethyl-3,4-dimethoxybenzamide
CID 18081188
2-[(6-chloro-1,3-benzothiazol-2-yl)-(5-chlorothiophene-2-carbonyl)amino]ethyl-dimethylazanium
CID 7208074
2-[(4-ethoxybenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507385
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3,4-dimethoxybenzamide;hydrochloride
CID 44925557
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methoxybenzamide
CID 7512181
N-[2-(diethylamino)ethyl]-3,4-dimethoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7511175
2-[(4-butoxybenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507341
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methoxybenzamide
CID 7511395

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-1,3-benzothiazol-2-yl)-(3,4-dimethoxybenzoyl)amino]ethyl-dimethylazanium?
The IUPAC name of 2-[(6-chloro-1,3-benzothiazol-2-yl)-(3,4-dimethoxybenzoyl)amino]ethyl-dimethylazanium (CID 7507623) is 2-[(6-chloro-1,3-benzothiazol-2-yl)-(3,4-dimethoxybenzoyl)amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(6-chloro-1,3-benzothiazol-2-yl)-(3,4-dimethoxybenzoyl)amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[(6-chloro-1,3-benzothiazol-2-yl)-(3,4-dimethoxybenzoyl)amino]ethyl-dimethylazanium is COc1ccc(C(=O)N(CC[NH+](C)C)c2nc3ccc(Cl)cc3s2)cc1OC.
What is the InChIKey of 2-[(6-chloro-1,3-benzothiazol-2-yl)-(3,4-dimethoxybenzoyl)amino]ethyl-dimethylazanium?
The InChIKey is HJOYNLKATYPKSB-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22ClN3O3S/c1-23(2)9-10-24(20-22-15-7-6-14(21)12-18(15)28-20)19(25)13-5-8-16(26-3)17(11-13)27-4/h5-8,11-12H,9-10H2,1-4H3/p+1.
What are the key properties of 2-[(6-chloro-1,3-benzothiazol-2-yl)-(3,4-dimethoxybenzoyl)amino]ethyl-dimethylazanium?
2-[(6-chloro-1,3-benzothiazol-2-yl)-(3,4-dimethoxybenzoyl)amino]ethyl-dimethylazanium has a molecular weight of 420.94 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-1,3-benzothiazol-2-yl)-(3,4-dimethoxybenzoyl)amino]ethyl-dimethylazanium is sourced from PubChem (CID 7507623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).