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

C19H20ClFN3OS+ — CID 7208834

IUPAC3-[(4-chlorobenzoyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
SMILESC[NH+](C)CCCN(C(=O)c1ccc(Cl)cc1)c1nc2c(F)cccc2s1
InChIInChI=1S/C19H19ClFN3OS/c1-23(2)11-4-12-24(18(25)13-7-9-14(20)10-8-13)19-22-17-15(21)5-3-6-16(17)26-19/h3,5-10H,4,11-12H2,1-2H3/p+1
InChIKeyPXVGNKCXWJIIBB-UHFFFAOYSA-O
MW392.91 g/mol
LogP3.27
Rot. Bonds6

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

3-[(4-chlorobenzoyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium (PubChem CID 7208834) has the molecular formula C19H20ClFN3OS+ and a molecular weight of 392.91 g/mol. Its IUPAC name is 3-[(4-chlorobenzoyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[(4-chlorobenzoyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
PubChem CID7208834
Molecular FormulaC19H20ClFN3OS+
Molecular Weight392.91 g/mol
Exact Mass392.10
IUPAC Name3-[(4-chlorobenzoyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
SMILESC[NH+](C)CCCN(C(=O)c1ccc(Cl)cc1)c1nc2c(F)cccc2s1
InChIInChI=1S/C19H19ClFN3OS/c1-23(2)11-4-12-24(18(25)13-7-9-14(20)10-8-13)19-22-17-15(21)5-3-6-16(17)26-19/h3,5-10H,4,11-12H2,1-2H3/p+1
InChIKeyPXVGNKCXWJIIBB-UHFFFAOYSA-O
XLogP3.27
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.91
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(4-chlorobenzoyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium with MolForge

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Related Compounds

3-[benzoyl-(4-fluoro-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7208828
3-[(4-fluoro-1,3-benzothiazol-2-yl)-(4-nitrobenzoyl)amino]propyl-dimethylazanium
CID 7512419
3-[(4-chlorobenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7208792
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-(4-fluorophenyl)acetyl]amino]propyl-dimethylazanium
CID 8670612
2-[(4-chlorobenzoyl)-(4,6-difluoro-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7511088
2-[(2-chlorobenzoyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7508037
3-[(4-fluoro-1,3-benzothiazol-2-yl)-(2-phenylsulfanylacetyl)amino]propyl-dimethylazanium
CID 7577141
2-[(4-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507771
4-bromo-N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44926100

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorobenzoyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium?
The IUPAC name of 3-[(4-chlorobenzoyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium (CID 7208834) is 3-[(4-chlorobenzoyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium.
What is the SMILES notation for 3-[(4-chlorobenzoyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium?
The canonical SMILES for 3-[(4-chlorobenzoyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium is C[NH+](C)CCCN(C(=O)c1ccc(Cl)cc1)c1nc2c(F)cccc2s1.
What is the InChIKey of 3-[(4-chlorobenzoyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium?
The InChIKey is PXVGNKCXWJIIBB-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H19ClFN3OS/c1-23(2)11-4-12-24(18(25)13-7-9-14(20)10-8-13)19-22-17-15(21)5-3-6-16(17)26-19/h3,5-10H,4,11-12H2,1-2H3/p+1.
What are the key properties of 3-[(4-chlorobenzoyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium?
3-[(4-chlorobenzoyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium has a molecular weight of 392.91 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorobenzoyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium is sourced from PubChem (CID 7208834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).