3-[benzoyl-(4-fluoro-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium

C19H21FN3OS+ — CID 7208828

IUPAC3-[benzoyl-(4-fluoro-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
SMILESC[NH+](C)CCCN(C(=O)c1ccccc1)c1nc2c(F)cccc2s1
InChIInChI=1S/C19H20FN3OS/c1-22(2)12-7-13-23(18(24)14-8-4-3-5-9-14)19-21-17-15(20)10-6-11-16(17)25-19/h3-6,8-11H,7,12-13H2,1-2H3/p+1
InChIKeyQAFDDOJUCDVPKR-UHFFFAOYSA-O
MW358.46 g/mol
LogP2.62
Rot. Bonds6

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

3-[benzoyl-(4-fluoro-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium (PubChem CID 7208828) has the molecular formula C19H21FN3OS+ and a molecular weight of 358.46 g/mol. Its IUPAC name is 3-[benzoyl-(4-fluoro-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[benzoyl-(4-fluoro-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
PubChem CID7208828
Molecular FormulaC19H21FN3OS+
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name3-[benzoyl-(4-fluoro-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
SMILESC[NH+](C)CCCN(C(=O)c1ccccc1)c1nc2c(F)cccc2s1
InChIInChI=1S/C19H20FN3OS/c1-22(2)12-7-13-23(18(24)14-8-4-3-5-9-14)19-21-17-15(20)10-6-11-16(17)25-19/h3-6,8-11H,7,12-13H2,1-2H3/p+1
InChIKeyQAFDDOJUCDVPKR-UHFFFAOYSA-O
XLogP2.62
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-chlorobenzoyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7208834
3-[(4-fluoro-1,3-benzothiazol-2-yl)-(4-nitrobenzoyl)amino]propyl-dimethylazanium
CID 7512419
3-[(2-chlorobenzoyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7208836
2-[(4-acetylbenzoyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7508067
3-[(4-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7208741
3-[(4-fluoro-1,3-benzothiazol-2-yl)-(2-phenylsulfanylacetyl)amino]propyl-dimethylazanium
CID 7577141
3-[(4-fluoro-1,3-benzothiazol-2-yl)-[2-(4-fluorophenyl)acetyl]amino]propyl-dimethylazanium
CID 8670612
2-[(2-chlorobenzoyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7508037
N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-phenylbenzamide
CID 43958787
3-[(4-chlorobenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7208792
2-[(4-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507771
4-benzyl-N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 43959809

Frequently Asked Questions

What is the IUPAC name of 3-[benzoyl-(4-fluoro-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium?
The IUPAC name of 3-[benzoyl-(4-fluoro-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium (CID 7208828) is 3-[benzoyl-(4-fluoro-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium.
What is the SMILES notation for 3-[benzoyl-(4-fluoro-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium?
The canonical SMILES for 3-[benzoyl-(4-fluoro-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium is C[NH+](C)CCCN(C(=O)c1ccccc1)c1nc2c(F)cccc2s1.
What is the InChIKey of 3-[benzoyl-(4-fluoro-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium?
The InChIKey is QAFDDOJUCDVPKR-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20FN3OS/c1-22(2)12-7-13-23(18(24)14-8-4-3-5-9-14)19-21-17-15(20)10-6-11-16(17)25-19/h3-6,8-11H,7,12-13H2,1-2H3/p+1.
What are the key properties of 3-[benzoyl-(4-fluoro-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium?
3-[benzoyl-(4-fluoro-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium has a molecular weight of 358.46 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzoyl-(4-fluoro-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium is sourced from PubChem (CID 7208828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).