2-[4-(5-chloro-1,3-benzothiazol-2-yl)phenoxy]ethyl-diethylazanium chloride

C19H22Cl2N2OS — CID 17456

IUPAC2-[4-(5-chloro-1,3-benzothiazol-2-yl)phenoxy]ethyl-diethylazanium chloride
SMILESCC[NH+](CC)CCOc1ccc(-c2nc3cc(Cl)ccc3s2)cc1.[Cl-]
InChIInChI=1S/C19H21ClN2OS.ClH/c1-3-22(4-2)11-12-23-16-8-5-14(6-9-16)19-21-17-13-15(20)7-10-18(17)24-19;/h5-10,13H,3-4,11-12H2,1-2H3;1H
InChIKeyZDKBIKAYRLTVKY-UHFFFAOYSA-N
MW397.37 g/mol
LogP0.92
Rot. Bonds7

About 2-[4-(5-chloro-1,3-benzothiazol-2-yl)phenoxy]ethyl-diethylazanium chloride

2-[4-(5-chloro-1,3-benzothiazol-2-yl)phenoxy]ethyl-diethylazanium chloride (PubChem CID 17456) has the molecular formula C19H22Cl2N2OS and a molecular weight of 397.37 g/mol. Its IUPAC name is 2-[4-(5-chloro-1,3-benzothiazol-2-yl)phenoxy]ethyl-diethylazanium chloride.

Molecular Properties

Compound Name2-[4-(5-chloro-1,3-benzothiazol-2-yl)phenoxy]ethyl-diethylazanium chloride
PubChem CID17456
Molecular FormulaC19H22Cl2N2OS
Molecular Weight397.37 g/mol
Exact Mass396.08
IUPAC Name2-[4-(5-chloro-1,3-benzothiazol-2-yl)phenoxy]ethyl-diethylazanium chloride
SMILESCC[NH+](CC)CCOc1ccc(-c2nc3cc(Cl)ccc3s2)cc1.[Cl-]
InChIInChI=1S/C19H21ClN2OS.ClH/c1-3-22(4-2)11-12-23-16-8-5-14(6-9-16)19-21-17-13-15(20)7-10-18(17)24-19;/h5-10,13H,3-4,11-12H2,1-2H3;1H
InChIKeyZDKBIKAYRLTVKY-UHFFFAOYSA-N
XLogP0.92
TPSA26.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.37
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chloro-1,3-benzothiazol-2-yl)phenoxy]ethyl-diethylazanium chloride?
The IUPAC name of 2-[4-(5-chloro-1,3-benzothiazol-2-yl)phenoxy]ethyl-diethylazanium chloride (CID 17456) is 2-[4-(5-chloro-1,3-benzothiazol-2-yl)phenoxy]ethyl-diethylazanium chloride.
What is the SMILES notation for 2-[4-(5-chloro-1,3-benzothiazol-2-yl)phenoxy]ethyl-diethylazanium chloride?
The canonical SMILES for 2-[4-(5-chloro-1,3-benzothiazol-2-yl)phenoxy]ethyl-diethylazanium chloride is CC[NH+](CC)CCOc1ccc(-c2nc3cc(Cl)ccc3s2)cc1.[Cl-].
What is the InChIKey of 2-[4-(5-chloro-1,3-benzothiazol-2-yl)phenoxy]ethyl-diethylazanium chloride?
The InChIKey is ZDKBIKAYRLTVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2OS.ClH/c1-3-22(4-2)11-12-23-16-8-5-14(6-9-16)19-21-17-13-15(20)7-10-18(17)24-19;/h5-10,13H,3-4,11-12H2,1-2H3;1H.
What are the key properties of 2-[4-(5-chloro-1,3-benzothiazol-2-yl)phenoxy]ethyl-diethylazanium chloride?
2-[4-(5-chloro-1,3-benzothiazol-2-yl)phenoxy]ethyl-diethylazanium chloride has a molecular weight of 397.37 g/mol, XLogP of 0.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chloro-1,3-benzothiazol-2-yl)phenoxy]ethyl-diethylazanium chloride is sourced from PubChem (CID 17456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).