2-[(4-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium

C19H21FN3OS+ — CID 7507771

IUPAC2-[(4-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
SMILESCc1cccc2sc(N(CC[NH+](C)C)C(=O)c3ccc(F)cc3)nc12
InChIInChI=1S/C19H20FN3OS/c1-13-5-4-6-16-17(13)21-19(25-16)23(12-11-22(2)3)18(24)14-7-9-15(20)10-8-14/h4-10H,11-12H2,1-3H3/p+1
InChIKeyRTXDKYKOMCZUKC-UHFFFAOYSA-O
MW358.46 g/mol
LogP2.54
Rot. Bonds5

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

2-[(4-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium (PubChem CID 7507771) has the molecular formula C19H21FN3OS+ and a molecular weight of 358.46 g/mol. Its IUPAC name is 2-[(4-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(4-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
PubChem CID7507771
Molecular FormulaC19H21FN3OS+
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name2-[(4-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
SMILESCc1cccc2sc(N(CC[NH+](C)C)C(=O)c3ccc(F)cc3)nc12
InChIInChI=1S/C19H20FN3OS/c1-13-5-4-6-16-17(13)21-19(25-16)23(12-11-22(2)3)18(24)14-7-9-15(20)10-8-14/h4-10H,11-12H2,1-3H3/p+1
InChIKeyRTXDKYKOMCZUKC-UHFFFAOYSA-O
XLogP2.54
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7208741
diethyl-[2-[(4-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl]azanium
CID 7511464
dimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(naphthalene-2-carbonyl)amino]ethyl]azanium
CID 7507839
2-[(4-acetylbenzoyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7508067
diethyl-[2-[(3-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl]azanium
CID 7511466
2-[(4-acetylbenzoyl)-(4-ethoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7208174
3-[(4-chlorobenzoyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7208834
N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanylbenzamide;hydrochloride
CID 44928155
4-(dimethylamino)-N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7489824
dimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(2-nitrobenzoyl)amino]ethyl]azanium
CID 7507829
dimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(5-nitrothiophene-2-carbonyl)amino]ethyl]azanium
CID 7507800
2-[(4-ethoxybenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
CID 7511500

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium?
The IUPAC name of 2-[(4-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium (CID 7507771) is 2-[(4-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(4-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[(4-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium is Cc1cccc2sc(N(CC[NH+](C)C)C(=O)c3ccc(F)cc3)nc12.
What is the InChIKey of 2-[(4-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium?
The InChIKey is RTXDKYKOMCZUKC-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20FN3OS/c1-13-5-4-6-16-17(13)21-19(25-16)23(12-11-22(2)3)18(24)14-7-9-15(20)10-8-14/h4-10H,11-12H2,1-3H3/p+1.
What are the key properties of 2-[(4-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium?
2-[(4-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium has a molecular weight of 358.46 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium is sourced from PubChem (CID 7507771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).