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

C19H20FN4O3S+ — CID 7512419

IUPAC3-[(4-fluoro-1,3-benzothiazol-2-yl)-(4-nitrobenzoyl)amino]propyl-dimethylazanium
SMILESC[NH+](C)CCCN(C(=O)c1ccc([N+](=O)[O-])cc1)c1nc2c(F)cccc2s1
InChIInChI=1S/C19H19FN4O3S/c1-22(2)11-4-12-23(18(25)13-7-9-14(10-8-13)24(26)27)19-21-17-15(20)5-3-6-16(17)28-19/h3,5-10H,4,11-12H2,1-2H3/p+1
InChIKeySTCYPBYPOMYYDR-UHFFFAOYSA-O
MW403.46 g/mol
LogP2.53
Rot. Bonds7

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

3-[(4-fluoro-1,3-benzothiazol-2-yl)-(4-nitrobenzoyl)amino]propyl-dimethylazanium (PubChem CID 7512419) has the molecular formula C19H20FN4O3S+ and a molecular weight of 403.46 g/mol. Its IUPAC name is 3-[(4-fluoro-1,3-benzothiazol-2-yl)-(4-nitrobenzoyl)amino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[(4-fluoro-1,3-benzothiazol-2-yl)-(4-nitrobenzoyl)amino]propyl-dimethylazanium
PubChem CID7512419
Molecular FormulaC19H20FN4O3S+
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC Name3-[(4-fluoro-1,3-benzothiazol-2-yl)-(4-nitrobenzoyl)amino]propyl-dimethylazanium
SMILESC[NH+](C)CCCN(C(=O)c1ccc([N+](=O)[O-])cc1)c1nc2c(F)cccc2s1
InChIInChI=1S/C19H19FN4O3S/c1-22(2)11-4-12-23(18(25)13-7-9-14(10-8-13)24(26)27)19-21-17-15(20)5-3-6-16(17)28-19/h3,5-10H,4,11-12H2,1-2H3/p+1
InChIKeySTCYPBYPOMYYDR-UHFFFAOYSA-O
XLogP2.53
TPSA80.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
2-[(4-acetylbenzoyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7508067
N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide
CID 41347642
N-benzyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 8670812
3-[(4-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7208741
N-(4-fluoro-1,3-benzothiazol-2-yl)-4-nitro-N-(pyridin-4-ylmethyl)benzamide
CID 16804307
3-[(2-chlorobenzoyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7208836
3-[(4-fluoro-1,3-benzothiazol-2-yl)-[2-(4-fluorophenyl)acetyl]amino]propyl-dimethylazanium
CID 8670612
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-nitrobenzamide
CID 41348680
N-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-4-nitrobenzamide;hydrochloride
CID 44946326
3-[(4-chlorobenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7208792

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluoro-1,3-benzothiazol-2-yl)-(4-nitrobenzoyl)amino]propyl-dimethylazanium?
The IUPAC name of 3-[(4-fluoro-1,3-benzothiazol-2-yl)-(4-nitrobenzoyl)amino]propyl-dimethylazanium (CID 7512419) is 3-[(4-fluoro-1,3-benzothiazol-2-yl)-(4-nitrobenzoyl)amino]propyl-dimethylazanium.
What is the SMILES notation for 3-[(4-fluoro-1,3-benzothiazol-2-yl)-(4-nitrobenzoyl)amino]propyl-dimethylazanium?
The canonical SMILES for 3-[(4-fluoro-1,3-benzothiazol-2-yl)-(4-nitrobenzoyl)amino]propyl-dimethylazanium is C[NH+](C)CCCN(C(=O)c1ccc([N+](=O)[O-])cc1)c1nc2c(F)cccc2s1.
What is the InChIKey of 3-[(4-fluoro-1,3-benzothiazol-2-yl)-(4-nitrobenzoyl)amino]propyl-dimethylazanium?
The InChIKey is STCYPBYPOMYYDR-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H19FN4O3S/c1-22(2)11-4-12-23(18(25)13-7-9-14(10-8-13)24(26)27)19-21-17-15(20)5-3-6-16(17)28-19/h3,5-10H,4,11-12H2,1-2H3/p+1.
What are the key properties of 3-[(4-fluoro-1,3-benzothiazol-2-yl)-(4-nitrobenzoyl)amino]propyl-dimethylazanium?
3-[(4-fluoro-1,3-benzothiazol-2-yl)-(4-nitrobenzoyl)amino]propyl-dimethylazanium has a molecular weight of 403.46 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluoro-1,3-benzothiazol-2-yl)-(4-nitrobenzoyl)amino]propyl-dimethylazanium is sourced from PubChem (CID 7512419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).