3-[(4-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium

C20H23FN3OS+ — CID 7208741

IUPAC3-[(4-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
SMILESCc1cccc2sc(N(CCC[NH+](C)C)C(=O)c3ccc(F)cc3)nc12
InChIInChI=1S/C20H22FN3OS/c1-14-6-4-7-17-18(14)22-20(26-17)24(13-5-12-23(2)3)19(25)15-8-10-16(21)11-9-15/h4,6-11H,5,12-13H2,1-3H3/p+1
InChIKeyFEBDROGNLVWHLZ-UHFFFAOYSA-O
MW372.49 g/mol
LogP2.93
Rot. Bonds6

About 3-[(4-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium

3-[(4-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium (PubChem CID 7208741) has the molecular formula C20H23FN3OS+ and a molecular weight of 372.49 g/mol. Its IUPAC name is 3-[(4-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[(4-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
PubChem CID7208741
Molecular FormulaC20H23FN3OS+
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name3-[(4-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
SMILESCc1cccc2sc(N(CCC[NH+](C)C)C(=O)c3ccc(F)cc3)nc12
InChIInChI=1S/C20H22FN3OS/c1-14-6-4-7-17-18(14)22-20(26-17)24(13-5-12-23(2)3)19(25)15-8-10-16(21)11-9-15/h4,6-11H,5,12-13H2,1-3H3/p+1
InChIKeyFEBDROGNLVWHLZ-UHFFFAOYSA-O
XLogP2.93
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507771
diethyl-[2-[(4-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl]azanium
CID 7511464
3-[(4-chlorobenzoyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7208834
3-[benzoyl-(4-fluoro-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7208828
3-[(2,4-dimethylbenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7512313
dimethyl-[3-[(4-methyl-1,3-benzothiazol-2-yl)-(thiophene-2-carbonyl)amino]propyl]azanium
CID 7208752
3-[(4-fluoro-1,3-benzothiazol-2-yl)-(4-nitrobenzoyl)amino]propyl-dimethylazanium
CID 7512419
dimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(naphthalene-2-carbonyl)amino]ethyl]azanium
CID 7507839
3-[(4-chlorobenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7208792
3-[(4-fluoro-1,3-benzothiazol-2-yl)-[2-(4-fluorophenyl)acetyl]amino]propyl-dimethylazanium
CID 8670612
2-[(4-acetylbenzoyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7508067
3-[(4-cyanobenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7512327

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium?
The IUPAC name of 3-[(4-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium (CID 7208741) is 3-[(4-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium.
What is the SMILES notation for 3-[(4-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium?
The canonical SMILES for 3-[(4-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium is Cc1cccc2sc(N(CCC[NH+](C)C)C(=O)c3ccc(F)cc3)nc12.
What is the InChIKey of 3-[(4-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium?
The InChIKey is FEBDROGNLVWHLZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22FN3OS/c1-14-6-4-7-17-18(14)22-20(26-17)24(13-5-12-23(2)3)19(25)15-8-10-16(21)11-9-15/h4,6-11H,5,12-13H2,1-3H3/p+1.
What are the key properties of 3-[(4-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium?
3-[(4-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium has a molecular weight of 372.49 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium is sourced from PubChem (CID 7208741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).