2-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(3-fluorobenzoyl)amino]ethyl-dimethylazanium

C20H23FN3O3S+ — CID 7511048

IUPAC2-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(3-fluorobenzoyl)amino]ethyl-dimethylazanium
SMILESCOc1ccc(OC)c2sc(N(CC[NH+](C)C)C(=O)c3cccc(F)c3)nc12
InChIInChI=1S/C20H22FN3O3S/c1-23(2)10-11-24(19(25)13-6-5-7-14(21)12-13)20-22-17-15(26-3)8-9-16(27-4)18(17)28-20/h5-9,12H,10-11H2,1-4H3/p+1
InChIKeyDSBLRJPNWMZAGE-UHFFFAOYSA-O
MW404.49 g/mol
LogP2.24
Rot. Bonds7

About 2-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(3-fluorobenzoyl)amino]ethyl-dimethylazanium

2-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(3-fluorobenzoyl)amino]ethyl-dimethylazanium (PubChem CID 7511048) has the molecular formula C20H23FN3O3S+ and a molecular weight of 404.49 g/mol. Its IUPAC name is 2-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(3-fluorobenzoyl)amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(3-fluorobenzoyl)amino]ethyl-dimethylazanium
PubChem CID7511048
Molecular FormulaC20H23FN3O3S+
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Name2-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(3-fluorobenzoyl)amino]ethyl-dimethylazanium
SMILESCOc1ccc(OC)c2sc(N(CC[NH+](C)C)C(=O)c3cccc(F)c3)nc12
InChIInChI=1S/C20H22FN3O3S/c1-23(2)10-11-24(19(25)13-6-5-7-14(21)12-13)20-22-17-15(26-3)8-9-16(27-4)18(17)28-20/h5-9,12H,10-11H2,1-4H3/p+1
InChIKeyDSBLRJPNWMZAGE-UHFFFAOYSA-O
XLogP2.24
TPSA56.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(4-methylbenzoyl)amino]ethyl-dimethylazanium
CID 7511036
2-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-(3,4-dimethylbenzoyl)amino]ethyl-dimethylazanium
CID 7590418
2-[benzoyl-(4,7-dimethoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
CID 7511992
3-bromo-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
CID 44924789
3-fluoro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 40519412
3-fluoro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 18581881
3-[(5,7-dimethyl-1,3-benzothiazol-2-yl)-(3-fluorobenzoyl)amino]propyl-dimethylazanium
CID 7512794
2-[[2-(4-fluorophenyl)acetyl]-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7597137
2-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(2-phenoxyacetyl)amino]ethyl-dimethylazanium
CID 7511076
2-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-(thiophene-2-carbonyl)amino]ethyl-dimethylazanium
CID 7590410
3-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(2,5-dimethylbenzoyl)amino]propyl-dimethylazanium
CID 7512934
diethyl-[2-[(3-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl]azanium
CID 7511466

Frequently Asked Questions

What is the IUPAC name of 2-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(3-fluorobenzoyl)amino]ethyl-dimethylazanium?
The IUPAC name of 2-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(3-fluorobenzoyl)amino]ethyl-dimethylazanium (CID 7511048) is 2-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(3-fluorobenzoyl)amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(3-fluorobenzoyl)amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(3-fluorobenzoyl)amino]ethyl-dimethylazanium is COc1ccc(OC)c2sc(N(CC[NH+](C)C)C(=O)c3cccc(F)c3)nc12.
What is the InChIKey of 2-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(3-fluorobenzoyl)amino]ethyl-dimethylazanium?
The InChIKey is DSBLRJPNWMZAGE-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22FN3O3S/c1-23(2)10-11-24(19(25)13-6-5-7-14(21)12-13)20-22-17-15(26-3)8-9-16(27-4)18(17)28-20/h5-9,12H,10-11H2,1-4H3/p+1.
What are the key properties of 2-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(3-fluorobenzoyl)amino]ethyl-dimethylazanium?
2-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(3-fluorobenzoyl)amino]ethyl-dimethylazanium has a molecular weight of 404.49 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,7-dimethoxy-1,3-benzothiazol-2-yl)-(3-fluorobenzoyl)amino]ethyl-dimethylazanium is sourced from PubChem (CID 7511048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).