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

C21H23N4OS+ — CID 7507698

IUPAC2-[(4-cyanobenzoyl)-(6-ethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
SMILESCCc1ccc2nc(N(CC[NH+](C)C)C(=O)c3ccc(C#N)cc3)sc2c1
InChIInChI=1S/C21H22N4OS/c1-4-15-7-10-18-19(13-15)27-21(23-18)25(12-11-24(2)3)20(26)17-8-5-16(14-22)6-9-17/h5-10,13H,4,11-12H2,1-3H3/p+1
InChIKeyWNTSKPMQAKNLMR-UHFFFAOYSA-O
MW379.51 g/mol
LogP2.52
Rot. Bonds6

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

2-[(4-cyanobenzoyl)-(6-ethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium (PubChem CID 7507698) has the molecular formula C21H23N4OS+ and a molecular weight of 379.51 g/mol. Its IUPAC name is 2-[(4-cyanobenzoyl)-(6-ethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(4-cyanobenzoyl)-(6-ethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
PubChem CID7507698
Molecular FormulaC21H23N4OS+
Molecular Weight379.51 g/mol
Exact Mass379.16
IUPAC Name2-[(4-cyanobenzoyl)-(6-ethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
SMILESCCc1ccc2nc(N(CC[NH+](C)C)C(=O)c3ccc(C#N)cc3)sc2c1
InChIInChI=1S/C21H22N4OS/c1-4-15-7-10-18-19(13-15)27-21(23-18)25(12-11-24(2)3)20(26)17-8-5-16(14-22)6-9-17/h5-10,13H,4,11-12H2,1-3H3/p+1
InChIKeyWNTSKPMQAKNLMR-UHFFFAOYSA-O
XLogP2.52
TPSA61.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

3-[(4-cyanobenzoyl)-(6-ethyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7512226
2-[(4-cyanobenzoyl)-(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7525075
2-[(6-ethyl-1,3-benzothiazol-2-yl)-(3-methylbenzoyl)amino]ethyl-dimethylazanium
CID 7507673
2-[(6-ethyl-1,3-benzothiazol-2-yl)-(3-methylsulfanylbenzoyl)amino]ethyl-dimethylazanium
CID 7580165
2-[(4-ethoxybenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507385
2-[(6-ethyl-1,3-benzothiazol-2-yl)-(5-nitrofuran-2-carbonyl)amino]ethyl-dimethylazanium
CID 7507706
2-[(4-acetylbenzoyl)-(6-chloro-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7208068
methyl 4-[2-(dimethylamino)ethyl-(6-ethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 7208109
2-[(4-butoxybenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507341
4-benzoyl-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide
CID 43959567
N-(1,3-benzothiazol-2-yl)-4-cyano-N-[2-(diethylamino)ethyl]benzamide
CID 7577360
2-[(6-ethyl-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]ethyl-dimethylazanium
CID 7507713

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanobenzoyl)-(6-ethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium?
The IUPAC name of 2-[(4-cyanobenzoyl)-(6-ethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium (CID 7507698) is 2-[(4-cyanobenzoyl)-(6-ethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(4-cyanobenzoyl)-(6-ethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[(4-cyanobenzoyl)-(6-ethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium is CCc1ccc2nc(N(CC[NH+](C)C)C(=O)c3ccc(C#N)cc3)sc2c1.
What is the InChIKey of 2-[(4-cyanobenzoyl)-(6-ethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium?
The InChIKey is WNTSKPMQAKNLMR-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H22N4OS/c1-4-15-7-10-18-19(13-15)27-21(23-18)25(12-11-24(2)3)20(26)17-8-5-16(14-22)6-9-17/h5-10,13H,4,11-12H2,1-3H3/p+1.
What are the key properties of 2-[(4-cyanobenzoyl)-(6-ethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium?
2-[(4-cyanobenzoyl)-(6-ethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium has a molecular weight of 379.51 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanobenzoyl)-(6-ethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium is sourced from PubChem (CID 7507698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).