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

C18H18ClFN3OS+ — CID 7508037

IUPAC2-[(2-chlorobenzoyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
SMILESC[NH+](C)CCN(C(=O)c1ccccc1Cl)c1nc2c(F)cccc2s1
InChIInChI=1S/C18H17ClFN3OS/c1-22(2)10-11-23(17(24)12-6-3-4-7-13(12)19)18-21-16-14(20)8-5-9-15(16)25-18/h3-9H,10-11H2,1-2H3/p+1
InChIKeyIYQJVBYEYSHMGU-UHFFFAOYSA-O
MW378.88 g/mol
LogP2.88
Rot. Bonds5

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

2-[(2-chlorobenzoyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium (PubChem CID 7508037) has the molecular formula C18H18ClFN3OS+ and a molecular weight of 378.88 g/mol. Its IUPAC name is 2-[(2-chlorobenzoyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(2-chlorobenzoyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
PubChem CID7508037
Molecular FormulaC18H18ClFN3OS+
Molecular Weight378.88 g/mol
Exact Mass378.08
IUPAC Name2-[(2-chlorobenzoyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
SMILESC[NH+](C)CCN(C(=O)c1ccccc1Cl)c1nc2c(F)cccc2s1
InChIInChI=1S/C18H17ClFN3OS/c1-22(2)10-11-23(17(24)12-6-3-4-7-13(12)19)18-21-16-14(20)8-5-9-15(16)25-18/h3-9H,10-11H2,1-2H3/p+1
InChIKeyIYQJVBYEYSHMGU-UHFFFAOYSA-O
XLogP2.88
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.88
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
2-[(2-chlorobenzoyl)-(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7510796
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
3-[(4-chloro-1,3-benzothiazol-2-yl)-(2-methoxybenzoyl)amino]propyl-dimethylazanium
CID 7512481
2-chloro-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44946324
2-[(5-chlorothiophene-2-carbonyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
CID 7511658
2-[(4-chloro-1,3-benzothiazol-2-yl)-(4-methoxycarbonylbenzoyl)amino]ethyl-dimethylazanium
CID 7208251
N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylbenzamide;hydrochloride
CID 16799144
N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-iodobenzamide
CID 41345648
2,5-dichloro-N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)thiophene-3-carboxamide
CID 41345638

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorobenzoyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium?
The IUPAC name of 2-[(2-chlorobenzoyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium (CID 7508037) is 2-[(2-chlorobenzoyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(2-chlorobenzoyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[(2-chlorobenzoyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium is C[NH+](C)CCN(C(=O)c1ccccc1Cl)c1nc2c(F)cccc2s1.
What is the InChIKey of 2-[(2-chlorobenzoyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium?
The InChIKey is IYQJVBYEYSHMGU-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H17ClFN3OS/c1-22(2)10-11-23(17(24)12-6-3-4-7-13(12)19)18-21-16-14(20)8-5-9-15(16)25-18/h3-9H,10-11H2,1-2H3/p+1.
What are the key properties of 2-[(2-chlorobenzoyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium?
2-[(2-chlorobenzoyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium has a molecular weight of 378.88 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorobenzoyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium is sourced from PubChem (CID 7508037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).