dimethyl-[2-[(4-methylsulfanyl-1,3-benzothiazol-2-yl)-(thiophene-2-carbonyl)amino]ethyl]azanium

C17H20N3OS3+ — CID 8702772

IUPACdimethyl-[2-[(4-methylsulfanyl-1,3-benzothiazol-2-yl)-(thiophene-2-carbonyl)amino]ethyl]azanium
SMILESCSc1cccc2sc(N(CC[NH+](C)C)C(=O)c3cccs3)nc12
InChIInChI=1S/C17H19N3OS3/c1-19(2)9-10-20(16(21)14-8-5-11-23-14)17-18-15-12(22-3)6-4-7-13(15)24-17/h4-8,11H,9-10H2,1-3H3/p+1
InChIKeyJUXHBEUDMWMNCY-UHFFFAOYSA-O
MW378.57 g/mol
LogP2.87
Rot. Bonds6

About dimethyl-[2-[(4-methylsulfanyl-1,3-benzothiazol-2-yl)-(thiophene-2-carbonyl)amino]ethyl]azanium

dimethyl-[2-[(4-methylsulfanyl-1,3-benzothiazol-2-yl)-(thiophene-2-carbonyl)amino]ethyl]azanium (PubChem CID 8702772) has the molecular formula C17H20N3OS3+ and a molecular weight of 378.57 g/mol. Its IUPAC name is dimethyl-[2-[(4-methylsulfanyl-1,3-benzothiazol-2-yl)-(thiophene-2-carbonyl)amino]ethyl]azanium.

Molecular Properties

Compound Namedimethyl-[2-[(4-methylsulfanyl-1,3-benzothiazol-2-yl)-(thiophene-2-carbonyl)amino]ethyl]azanium
PubChem CID8702772
Molecular FormulaC17H20N3OS3+
Molecular Weight378.57 g/mol
Exact Mass378.08
IUPAC Namedimethyl-[2-[(4-methylsulfanyl-1,3-benzothiazol-2-yl)-(thiophene-2-carbonyl)amino]ethyl]azanium
SMILESCSc1cccc2sc(N(CC[NH+](C)C)C(=O)c3cccs3)nc12
InChIInChI=1S/C17H19N3OS3/c1-19(2)9-10-20(16(21)14-8-5-11-23-14)17-18-15-12(22-3)6-4-7-13(15)24-17/h4-8,11H,9-10H2,1-3H3/p+1
InChIKeyJUXHBEUDMWMNCY-UHFFFAOYSA-O
XLogP2.87
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.57
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze dimethyl-[2-[(4-methylsulfanyl-1,3-benzothiazol-2-yl)-(thiophene-2-carbonyl)amino]ethyl]azanium with MolForge

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Related Compounds

N-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride
CID 44946339
N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-thiophen-2-ylethyl)thiophene-2-carboxamide
CID 41363084
dimethyl-[3-[(4-methyl-1,3-benzothiazol-2-yl)-(thiophene-2-carbonyl)amino]propyl]azanium
CID 7208752
2-[(4-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507771
N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-thiophen-2-ylethyl)-1,3-benzothiazole-2-carboxamide
CID 41363097
2-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-(thiophene-2-carbonyl)amino]ethyl-dimethylazanium
CID 7590410
N-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide
CID 8702750
2-[(4-acetylbenzoyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7508067
2-[(2-chlorobenzoyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7508037
dimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(5-nitrothiophene-2-carbonyl)amino]ethyl]azanium
CID 7507800
2-chloro-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44946324
2-[2,3-dihydro-1,4-dioxine-5-carbonyl-(4-methylsulfanyl-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
CID 8702801

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-[(4-methylsulfanyl-1,3-benzothiazol-2-yl)-(thiophene-2-carbonyl)amino]ethyl]azanium?
The IUPAC name of dimethyl-[2-[(4-methylsulfanyl-1,3-benzothiazol-2-yl)-(thiophene-2-carbonyl)amino]ethyl]azanium (CID 8702772) is dimethyl-[2-[(4-methylsulfanyl-1,3-benzothiazol-2-yl)-(thiophene-2-carbonyl)amino]ethyl]azanium.
What is the SMILES notation for dimethyl-[2-[(4-methylsulfanyl-1,3-benzothiazol-2-yl)-(thiophene-2-carbonyl)amino]ethyl]azanium?
The canonical SMILES for dimethyl-[2-[(4-methylsulfanyl-1,3-benzothiazol-2-yl)-(thiophene-2-carbonyl)amino]ethyl]azanium is CSc1cccc2sc(N(CC[NH+](C)C)C(=O)c3cccs3)nc12.
What is the InChIKey of dimethyl-[2-[(4-methylsulfanyl-1,3-benzothiazol-2-yl)-(thiophene-2-carbonyl)amino]ethyl]azanium?
The InChIKey is JUXHBEUDMWMNCY-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H19N3OS3/c1-19(2)9-10-20(16(21)14-8-5-11-23-14)17-18-15-12(22-3)6-4-7-13(15)24-17/h4-8,11H,9-10H2,1-3H3/p+1.
What are the key properties of dimethyl-[2-[(4-methylsulfanyl-1,3-benzothiazol-2-yl)-(thiophene-2-carbonyl)amino]ethyl]azanium?
dimethyl-[2-[(4-methylsulfanyl-1,3-benzothiazol-2-yl)-(thiophene-2-carbonyl)amino]ethyl]azanium has a molecular weight of 378.57 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-[(4-methylsulfanyl-1,3-benzothiazol-2-yl)-(thiophene-2-carbonyl)amino]ethyl]azanium is sourced from PubChem (CID 8702772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).