2-[(2-chlorobenzoyl)-(6-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium

C20H22ClFN3OS+ — CID 7511328

IUPAC2-[(2-chlorobenzoyl)-(6-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
SMILESCC[NH+](CC)CCN(C(=O)c1ccccc1Cl)c1nc2ccc(F)cc2s1
InChIInChI=1S/C20H21ClFN3OS/c1-3-24(4-2)11-12-25(19(26)15-7-5-6-8-16(15)21)20-23-17-10-9-14(22)13-18(17)27-20/h5-10,13H,3-4,11-12H2,1-2H3/p+1
InChIKeySRUUIARWZHIURH-UHFFFAOYSA-O
MW406.93 g/mol
LogP3.66
Rot. Bonds7

About 2-[(2-chlorobenzoyl)-(6-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium

2-[(2-chlorobenzoyl)-(6-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium (PubChem CID 7511328) has the molecular formula C20H22ClFN3OS+ and a molecular weight of 406.93 g/mol. Its IUPAC name is 2-[(2-chlorobenzoyl)-(6-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium.

Molecular Properties

Compound Name2-[(2-chlorobenzoyl)-(6-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
PubChem CID7511328
Molecular FormulaC20H22ClFN3OS+
Molecular Weight406.93 g/mol
Exact Mass406.12
IUPAC Name2-[(2-chlorobenzoyl)-(6-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
SMILESCC[NH+](CC)CCN(C(=O)c1ccccc1Cl)c1nc2ccc(F)cc2s1
InChIInChI=1S/C20H21ClFN3OS/c1-3-24(4-2)11-12-25(19(26)15-7-5-6-8-16(15)21)20-23-17-10-9-14(22)13-18(17)27-20/h5-10,13H,3-4,11-12H2,1-2H3/p+1
InChIKeySRUUIARWZHIURH-UHFFFAOYSA-O
XLogP3.66
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.93
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-chlorobenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
CID 7511226
2-[acetyl-(6-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
CID 7511318
2-[[4-(dimethylamino)benzoyl]-(6-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
CID 7489865
2-[2,3-dihydro-1,4-dioxine-5-carbonyl-(6-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
CID 7208434
2-[(2-chlorobenzoyl)-(6-ethoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507427
N-(1,3-benzothiazol-2-yl)-2-chloro-N-ethyl-4-fluorobenzamide
CID 34189759
2,4-dichloro-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 41347067
2-chloro-N-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44947327
2-chloro-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925644
5-bromo-2-chloro-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 43964698
2-[acetyl-(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
CID 7511144
N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-iodobenzamide
CID 41347113

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorobenzoyl)-(6-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium?
The IUPAC name of 2-[(2-chlorobenzoyl)-(6-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium (CID 7511328) is 2-[(2-chlorobenzoyl)-(6-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium.
What is the SMILES notation for 2-[(2-chlorobenzoyl)-(6-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium?
The canonical SMILES for 2-[(2-chlorobenzoyl)-(6-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium is CC[NH+](CC)CCN(C(=O)c1ccccc1Cl)c1nc2ccc(F)cc2s1.
What is the InChIKey of 2-[(2-chlorobenzoyl)-(6-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium?
The InChIKey is SRUUIARWZHIURH-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21ClFN3OS/c1-3-24(4-2)11-12-25(19(26)15-7-5-6-8-16(15)21)20-23-17-10-9-14(22)13-18(17)27-20/h5-10,13H,3-4,11-12H2,1-2H3/p+1.
What are the key properties of 2-[(2-chlorobenzoyl)-(6-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium?
2-[(2-chlorobenzoyl)-(6-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium has a molecular weight of 406.93 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorobenzoyl)-(6-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium is sourced from PubChem (CID 7511328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).