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

C21H26N3OS2+ — CID 7580358

IUPAC2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(3-methylsulfanylbenzoyl)amino]ethyl-dimethylazanium
SMILESCSc1cccc(C(=O)N(CC[NH+](C)C)c2nc3c(C)cc(C)cc3s2)c1
InChIInChI=1S/C21H25N3OS2/c1-14-11-15(2)19-18(12-14)27-21(22-19)24(10-9-23(3)4)20(25)16-7-6-8-17(13-16)26-5/h6-8,11-13H,9-10H2,1-5H3/p+1
InChIKeyOXBPILLMYOJYFT-UHFFFAOYSA-O
MW400.59 g/mol
LogP3.43
Rot. Bonds6

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

2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(3-methylsulfanylbenzoyl)amino]ethyl-dimethylazanium (PubChem CID 7580358) has the molecular formula C21H26N3OS2+ and a molecular weight of 400.59 g/mol. Its IUPAC name is 2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(3-methylsulfanylbenzoyl)amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(3-methylsulfanylbenzoyl)amino]ethyl-dimethylazanium
PubChem CID7580358
Molecular FormulaC21H26N3OS2+
Molecular Weight400.59 g/mol
Exact Mass400.15
IUPAC Name2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(3-methylsulfanylbenzoyl)amino]ethyl-dimethylazanium
SMILESCSc1cccc(C(=O)N(CC[NH+](C)C)c2nc3c(C)cc(C)cc3s2)c1
InChIInChI=1S/C21H25N3OS2/c1-14-11-15(2)19-18(12-14)27-21(22-19)24(10-9-23(3)4)20(25)16-7-6-8-17(13-16)26-5/h6-8,11-13H,9-10H2,1-5H3/p+1
InChIKeyOXBPILLMYOJYFT-UHFFFAOYSA-O
XLogP3.43
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.59
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-(diethylamino)benzoyl]-(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7489852
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(pyridin-2-ylmethyl)benzamide
CID 40697594
2-[(2-chlorobenzoyl)-(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7510796
N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfanylbenzamide
CID 43962810
2-[(6-ethyl-1,3-benzothiazol-2-yl)-(3-methylsulfanylbenzoyl)amino]ethyl-dimethylazanium
CID 7580165
2-[acetyl-(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7510786
2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(3-phenylsulfanylpropanoyl)amino]ethyl-dimethylazanium
CID 7510870
3-bromo-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 41344409
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-methylsulfanylbenzamide;hydrochloride
CID 44932517
3-bromo-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44926851
2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(2-nitrobenzoyl)amino]ethyl-dimethylazanium
CID 7510848
dimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(naphthalene-2-carbonyl)amino]ethyl]azanium
CID 7507839

Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(3-methylsulfanylbenzoyl)amino]ethyl-dimethylazanium?
The IUPAC name of 2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(3-methylsulfanylbenzoyl)amino]ethyl-dimethylazanium (CID 7580358) is 2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(3-methylsulfanylbenzoyl)amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(3-methylsulfanylbenzoyl)amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(3-methylsulfanylbenzoyl)amino]ethyl-dimethylazanium is CSc1cccc(C(=O)N(CC[NH+](C)C)c2nc3c(C)cc(C)cc3s2)c1.
What is the InChIKey of 2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(3-methylsulfanylbenzoyl)amino]ethyl-dimethylazanium?
The InChIKey is OXBPILLMYOJYFT-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25N3OS2/c1-14-11-15(2)19-18(12-14)27-21(22-19)24(10-9-23(3)4)20(25)16-7-6-8-17(13-16)26-5/h6-8,11-13H,9-10H2,1-5H3/p+1.
What are the key properties of 2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(3-methylsulfanylbenzoyl)amino]ethyl-dimethylazanium?
2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(3-methylsulfanylbenzoyl)amino]ethyl-dimethylazanium has a molecular weight of 400.59 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(3-methylsulfanylbenzoyl)amino]ethyl-dimethylazanium is sourced from PubChem (CID 7580358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).