2-[[2-(4-fluorophenyl)acetyl]-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium

C21H25FN3O2S+ — CID 7597137

IUPAC2-[[2-(4-fluorophenyl)acetyl]-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
SMILESCOc1ccc(C)c2sc(N(CC[NH+](C)C)C(=O)Cc3ccc(F)cc3)nc12
InChIInChI=1S/C21H24FN3O2S/c1-14-5-10-17(27-4)19-20(14)28-21(23-19)25(12-11-24(2)3)18(26)13-15-6-8-16(22)9-7-15/h5-10H,11-13H2,1-4H3/p+1
InChIKeyDUJSLYBTNOHYRR-UHFFFAOYSA-O
MW402.52 g/mol
LogP2.47
Rot. Bonds7

About 2-[[2-(4-fluorophenyl)acetyl]-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium

2-[[2-(4-fluorophenyl)acetyl]-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium (PubChem CID 7597137) has the molecular formula C21H25FN3O2S+ and a molecular weight of 402.52 g/mol. Its IUPAC name is 2-[[2-(4-fluorophenyl)acetyl]-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[[2-(4-fluorophenyl)acetyl]-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
PubChem CID7597137
Molecular FormulaC21H25FN3O2S+
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name2-[[2-(4-fluorophenyl)acetyl]-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
SMILESCOc1ccc(C)c2sc(N(CC[NH+](C)C)C(=O)Cc3ccc(F)cc3)nc12
InChIInChI=1S/C21H24FN3O2S/c1-14-5-10-17(27-4)19-20(14)28-21(23-19)25(12-11-24(2)3)18(26)13-15-6-8-16(22)9-7-15/h5-10H,11-13H2,1-4H3/p+1
InChIKeyDUJSLYBTNOHYRR-UHFFFAOYSA-O
XLogP2.47
TPSA46.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[2-(4-fluorophenyl)acetyl]-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium with MolForge

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Related Compounds

N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44992167
N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)acetamide
CID 41115490
2-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(3-fluorobenzoyl)amino]ethyl-dimethylazanium
CID 7511048
2-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(4-methylbenzoyl)amino]ethyl-dimethylazanium
CID 7511036
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-N-(furan-2-ylmethyl)acetamide
CID 30710938
2-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-(3,4-dimethylbenzoyl)amino]ethyl-dimethylazanium
CID 7590418
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 41319228
N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)acetamide
CID 8718747
2-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(2-phenoxyacetyl)amino]ethyl-dimethylazanium
CID 7511076
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-phenylacetamide
CID 7511073
N-[2-(dimethylamino)ethyl]-2-(2,4-dimethylphenyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide
CID 8670540
3-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(2,5-dimethylbenzoyl)amino]propyl-dimethylazanium
CID 7512934

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-fluorophenyl)acetyl]-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium?
The IUPAC name of 2-[[2-(4-fluorophenyl)acetyl]-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium (CID 7597137) is 2-[[2-(4-fluorophenyl)acetyl]-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[[2-(4-fluorophenyl)acetyl]-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[[2-(4-fluorophenyl)acetyl]-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium is COc1ccc(C)c2sc(N(CC[NH+](C)C)C(=O)Cc3ccc(F)cc3)nc12.
What is the InChIKey of 2-[[2-(4-fluorophenyl)acetyl]-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium?
The InChIKey is DUJSLYBTNOHYRR-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24FN3O2S/c1-14-5-10-17(27-4)19-20(14)28-21(23-19)25(12-11-24(2)3)18(26)13-15-6-8-16(22)9-7-15/h5-10H,11-13H2,1-4H3/p+1.
What are the key properties of 2-[[2-(4-fluorophenyl)acetyl]-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium?
2-[[2-(4-fluorophenyl)acetyl]-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium has a molecular weight of 402.52 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-fluorophenyl)acetyl]-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium is sourced from PubChem (CID 7597137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).