3-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(2-fluorobenzoyl)amino]propyl-dimethylazanium

C21H25FN3OS+ — CID 7525231

IUPAC3-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(2-fluorobenzoyl)amino]propyl-dimethylazanium
SMILESCc1cc2nc(N(CCC[NH+](C)C)C(=O)c3ccccc3F)sc2cc1C
InChIInChI=1S/C21H24FN3OS/c1-14-12-18-19(13-15(14)2)27-21(23-18)25(11-7-10-24(3)4)20(26)16-8-5-6-9-17(16)22/h5-6,8-9,12-13H,7,10-11H2,1-4H3/p+1
InChIKeyIECVTZCNRRFSMI-UHFFFAOYSA-O
MW386.52 g/mol
LogP3.23
Rot. Bonds6

About 3-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(2-fluorobenzoyl)amino]propyl-dimethylazanium

3-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(2-fluorobenzoyl)amino]propyl-dimethylazanium (PubChem CID 7525231) has the molecular formula C21H25FN3OS+ and a molecular weight of 386.52 g/mol. Its IUPAC name is 3-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(2-fluorobenzoyl)amino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(2-fluorobenzoyl)amino]propyl-dimethylazanium
PubChem CID7525231
Molecular FormulaC21H25FN3OS+
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name3-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(2-fluorobenzoyl)amino]propyl-dimethylazanium
SMILESCc1cc2nc(N(CCC[NH+](C)C)C(=O)c3ccccc3F)sc2cc1C
InChIInChI=1S/C21H24FN3OS/c1-14-12-18-19(13-15(14)2)27-21(23-18)25(11-7-10-24(3)4)20(26)16-8-5-6-9-17(16)22/h5-6,8-9,12-13H,7,10-11H2,1-4H3/p+1
InChIKeyIECVTZCNRRFSMI-UHFFFAOYSA-O
XLogP3.23
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(2-fluorobenzoyl)amino]propyl-dimethylazanium with MolForge

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Related Compounds

3-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(2-methylbenzoyl)amino]propyl-dimethylazanium
CID 7525227
2-[(2-fluorobenzoyl)-(5-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7510682
3-[(2,5-dimethylbenzoyl)-(6-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7208594
3-[(2-chlorobenzoyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7208836
3-[(5,7-dimethyl-1,3-benzothiazol-2-yl)-(2-methylbenzoyl)amino]propyl-dimethylazanium
CID 7512818
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-fluorobenzamide;hydrochloride
CID 44930730
3-[6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl-(2,4-dimethylbenzoyl)amino]propyl-dimethylazanium
CID 7512572
3-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(2-methoxybenzoyl)amino]propyl-dimethylazanium
CID 7512760
N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2,6-difluorobenzamide
CID 41016571
2-chloro-N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 41016530
3-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(2-methylsulfanylbenzoyl)amino]propyl-dimethylazanium
CID 7580394
3-[benzoyl-(4-fluoro-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7208828

Frequently Asked Questions

What is the IUPAC name of 3-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(2-fluorobenzoyl)amino]propyl-dimethylazanium?
The IUPAC name of 3-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(2-fluorobenzoyl)amino]propyl-dimethylazanium (CID 7525231) is 3-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(2-fluorobenzoyl)amino]propyl-dimethylazanium.
What is the SMILES notation for 3-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(2-fluorobenzoyl)amino]propyl-dimethylazanium?
The canonical SMILES for 3-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(2-fluorobenzoyl)amino]propyl-dimethylazanium is Cc1cc2nc(N(CCC[NH+](C)C)C(=O)c3ccccc3F)sc2cc1C.
What is the InChIKey of 3-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(2-fluorobenzoyl)amino]propyl-dimethylazanium?
The InChIKey is IECVTZCNRRFSMI-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24FN3OS/c1-14-12-18-19(13-15(14)2)27-21(23-18)25(11-7-10-24(3)4)20(26)16-8-5-6-9-17(16)22/h5-6,8-9,12-13H,7,10-11H2,1-4H3/p+1.
What are the key properties of 3-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(2-fluorobenzoyl)amino]propyl-dimethylazanium?
3-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(2-fluorobenzoyl)amino]propyl-dimethylazanium has a molecular weight of 386.52 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(2-fluorobenzoyl)amino]propyl-dimethylazanium is sourced from PubChem (CID 7525231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).