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

C21H24F2N3O2S+ — CID 8718834

IUPAC2-[(4,6-difluoro-1,3-benzothiazol-2-yl)-[2-(4-ethoxyphenyl)acetyl]amino]ethyl-dimethylazanium
SMILESCCOc1ccc(CC(=O)N(CC[NH+](C)C)c2nc3c(F)cc(F)cc3s2)cc1
InChIInChI=1S/C21H23F2N3O2S/c1-4-28-16-7-5-14(6-8-16)11-19(27)26(10-9-25(2)3)21-24-20-17(23)12-15(22)13-18(20)29-21/h5-8,12-13H,4,9-11H2,1-3H3/p+1
InChIKeyONNFCROROPBYES-UHFFFAOYSA-O
MW420.51 g/mol
LogP2.69
Rot. Bonds8

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

2-[(4,6-difluoro-1,3-benzothiazol-2-yl)-[2-(4-ethoxyphenyl)acetyl]amino]ethyl-dimethylazanium (PubChem CID 8718834) has the molecular formula C21H24F2N3O2S+ and a molecular weight of 420.51 g/mol. Its IUPAC name is 2-[(4,6-difluoro-1,3-benzothiazol-2-yl)-[2-(4-ethoxyphenyl)acetyl]amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(4,6-difluoro-1,3-benzothiazol-2-yl)-[2-(4-ethoxyphenyl)acetyl]amino]ethyl-dimethylazanium
PubChem CID8718834
Molecular FormulaC21H24F2N3O2S+
Molecular Weight420.51 g/mol
Exact Mass420.16
IUPAC Name2-[(4,6-difluoro-1,3-benzothiazol-2-yl)-[2-(4-ethoxyphenyl)acetyl]amino]ethyl-dimethylazanium
SMILESCCOc1ccc(CC(=O)N(CC[NH+](C)C)c2nc3c(F)cc(F)cc3s2)cc1
InChIInChI=1S/C21H23F2N3O2S/c1-4-28-16-7-5-14(6-8-16)11-19(27)26(10-9-25(2)3)21-24-20-17(23)12-15(22)13-18(20)29-21/h5-8,12-13H,4,9-11H2,1-3H3/p+1
InChIKeyONNFCROROPBYES-UHFFFAOYSA-O
XLogP2.69
TPSA46.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-ethoxyphenyl)acetamide
CID 8718835
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-ethoxybenzamide;hydrochloride
CID 44924947
2-[(4-chlorobenzoyl)-(4,6-difluoro-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7511088
2-[(4,6-difluoro-1,3-benzothiazol-2-yl)-(2,5-dimethylbenzoyl)amino]ethyl-dimethylazanium
CID 7511140
3-[[2-(4-ethoxyphenyl)acetyl]-(4-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 8718822
3-[(4-fluoro-1,3-benzothiazol-2-yl)-[2-(4-fluorophenyl)acetyl]amino]propyl-dimethylazanium
CID 8670612
2-[(4,6-difluoro-1,3-benzothiazol-2-yl)-[(E)-3-phenylprop-2-enoyl]amino]ethyl-dimethylazanium
CID 7511106
N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(3-methylphenyl)acetamide
CID 43961543
2-[1,3-benzothiazol-2-yl-[2-(4-methoxyphenyl)acetyl]amino]ethyl-dimethylazanium
CID 8718648
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 8719385
3-[(6-fluoro-1,3-benzothiazol-2-yl)-[2-(4-fluorophenyl)acetyl]amino]propyl-dimethylazanium
CID 8670596
3-[[2-(4-fluorophenyl)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 8670588

Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-difluoro-1,3-benzothiazol-2-yl)-[2-(4-ethoxyphenyl)acetyl]amino]ethyl-dimethylazanium?
The IUPAC name of 2-[(4,6-difluoro-1,3-benzothiazol-2-yl)-[2-(4-ethoxyphenyl)acetyl]amino]ethyl-dimethylazanium (CID 8718834) is 2-[(4,6-difluoro-1,3-benzothiazol-2-yl)-[2-(4-ethoxyphenyl)acetyl]amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(4,6-difluoro-1,3-benzothiazol-2-yl)-[2-(4-ethoxyphenyl)acetyl]amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[(4,6-difluoro-1,3-benzothiazol-2-yl)-[2-(4-ethoxyphenyl)acetyl]amino]ethyl-dimethylazanium is CCOc1ccc(CC(=O)N(CC[NH+](C)C)c2nc3c(F)cc(F)cc3s2)cc1.
What is the InChIKey of 2-[(4,6-difluoro-1,3-benzothiazol-2-yl)-[2-(4-ethoxyphenyl)acetyl]amino]ethyl-dimethylazanium?
The InChIKey is ONNFCROROPBYES-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H23F2N3O2S/c1-4-28-16-7-5-14(6-8-16)11-19(27)26(10-9-25(2)3)21-24-20-17(23)12-15(22)13-18(20)29-21/h5-8,12-13H,4,9-11H2,1-3H3/p+1.
What are the key properties of 2-[(4,6-difluoro-1,3-benzothiazol-2-yl)-[2-(4-ethoxyphenyl)acetyl]amino]ethyl-dimethylazanium?
2-[(4,6-difluoro-1,3-benzothiazol-2-yl)-[2-(4-ethoxyphenyl)acetyl]amino]ethyl-dimethylazanium has a molecular weight of 420.51 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-difluoro-1,3-benzothiazol-2-yl)-[2-(4-ethoxyphenyl)acetyl]amino]ethyl-dimethylazanium is sourced from PubChem (CID 8718834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).