2-[(4-chlorobenzoyl)-(4,6-difluoro-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium

C18H17ClF2N3OS+ — CID 7511088

IUPAC2-[(4-chlorobenzoyl)-(4,6-difluoro-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
SMILESC[NH+](C)CCN(C(=O)c1ccc(Cl)cc1)c1nc2c(F)cc(F)cc2s1
InChIInChI=1S/C18H16ClF2N3OS/c1-23(2)7-8-24(17(25)11-3-5-12(19)6-4-11)18-22-16-14(21)9-13(20)10-15(16)26-18/h3-6,9-10H,7-8H2,1-2H3/p+1
InChIKeyZKXDKRJKYSFXQQ-UHFFFAOYSA-O
MW396.87 g/mol
LogP3.02
Rot. Bonds5

About 2-[(4-chlorobenzoyl)-(4,6-difluoro-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium

2-[(4-chlorobenzoyl)-(4,6-difluoro-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium (PubChem CID 7511088) has the molecular formula C18H17ClF2N3OS+ and a molecular weight of 396.87 g/mol. Its IUPAC name is 2-[(4-chlorobenzoyl)-(4,6-difluoro-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(4-chlorobenzoyl)-(4,6-difluoro-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
PubChem CID7511088
Molecular FormulaC18H17ClF2N3OS+
Molecular Weight396.87 g/mol
Exact Mass396.07
IUPAC Name2-[(4-chlorobenzoyl)-(4,6-difluoro-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
SMILESC[NH+](C)CCN(C(=O)c1ccc(Cl)cc1)c1nc2c(F)cc(F)cc2s1
InChIInChI=1S/C18H16ClF2N3OS/c1-23(2)7-8-24(17(25)11-3-5-12(19)6-4-11)18-22-16-14(21)9-13(20)10-15(16)26-18/h3-6,9-10H,7-8H2,1-2H3/p+1
InChIKeyZKXDKRJKYSFXQQ-UHFFFAOYSA-O
XLogP3.02
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.87
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(4-chlorobenzoyl)-(4,6-difluoro-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium with MolForge

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Related Compounds

2-[(4,6-difluoro-1,3-benzothiazol-2-yl)-(2,5-dimethylbenzoyl)amino]ethyl-dimethylazanium
CID 7511140
3-[(4-chlorobenzoyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7208834
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,4-difluorobenzamide
CID 43960489
2-[(4-acetylbenzoyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7508067
4-tert-butyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
CID 16808525
2-[(4,6-difluoro-1,3-benzothiazol-2-yl)-[2-(4-ethoxyphenyl)acetyl]amino]ethyl-dimethylazanium
CID 8718834
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(dimethylamino)-N-[3-(dimethylamino)propyl]benzamide
CID 7489916
2-[(4,6-difluoro-1,3-benzothiazol-2-yl)-[(E)-3-phenylprop-2-enoyl]amino]ethyl-dimethylazanium
CID 7511106
2-[(4-acetylbenzoyl)-(6-chloro-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7208068
2-[(4-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507771
4-benzoyl-N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)benzamide
CID 27637974
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-ethoxybenzamide;hydrochloride
CID 44924947

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorobenzoyl)-(4,6-difluoro-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium?
The IUPAC name of 2-[(4-chlorobenzoyl)-(4,6-difluoro-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium (CID 7511088) is 2-[(4-chlorobenzoyl)-(4,6-difluoro-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(4-chlorobenzoyl)-(4,6-difluoro-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[(4-chlorobenzoyl)-(4,6-difluoro-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium is C[NH+](C)CCN(C(=O)c1ccc(Cl)cc1)c1nc2c(F)cc(F)cc2s1.
What is the InChIKey of 2-[(4-chlorobenzoyl)-(4,6-difluoro-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium?
The InChIKey is ZKXDKRJKYSFXQQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H16ClF2N3OS/c1-23(2)7-8-24(17(25)11-3-5-12(19)6-4-11)18-22-16-14(21)9-13(20)10-15(16)26-18/h3-6,9-10H,7-8H2,1-2H3/p+1.
What are the key properties of 2-[(4-chlorobenzoyl)-(4,6-difluoro-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium?
2-[(4-chlorobenzoyl)-(4,6-difluoro-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium has a molecular weight of 396.87 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorobenzoyl)-(4,6-difluoro-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium is sourced from PubChem (CID 7511088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).