2-[4-(5-chloro-1,3-benzothiazol-2-yl)phenoxy]-N,N-diethylethanamine

C19H21ClN2OS — CID 17457

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IUPAC2-[4-(5-chloro-1,3-benzothiazol-2-yl)phenoxy]-N,N-diethylethanamine
SMILESCCN(CC)CCOc1ccc(-c2nc3cc(Cl)ccc3s2)cc1
InChIInChI=1S/C19H21ClN2OS/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
InChIKeyTXOKWXJQVFUUDD-UHFFFAOYSA-N
MW360.91 g/mol
LogP5.34
Rot. Bonds7

About 2-[4-(5-chloro-1,3-benzothiazol-2-yl)phenoxy]-N,N-diethylethanamine

2-[4-(5-chloro-1,3-benzothiazol-2-yl)phenoxy]-N,N-diethylethanamine (PubChem CID 17457) has the molecular formula C19H21ClN2OS and a molecular weight of 360.91 g/mol. Its IUPAC name is 2-[4-(5-chloro-1,3-benzothiazol-2-yl)phenoxy]-N,N-diethylethanamine.

Molecular Properties

Compound Name2-[4-(5-chloro-1,3-benzothiazol-2-yl)phenoxy]-N,N-diethylethanamine
PubChem CID17457
Molecular FormulaC19H21ClN2OS
Molecular Weight360.91 g/mol
Exact Mass360.11
IUPAC Name2-[4-(5-chloro-1,3-benzothiazol-2-yl)phenoxy]-N,N-diethylethanamine
SMILESCCN(CC)CCOc1ccc(-c2nc3cc(Cl)ccc3s2)cc1
InChIInChI=1S/C19H21ClN2OS/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
InChIKeyTXOKWXJQVFUUDD-UHFFFAOYSA-N
XLogP5.34
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.91
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-Methoxyphenyl)benzothiazole
CID 95753
Halethazole hydrochloride
CID 24188465
2-[4-(5-Chlorobenzo[d]thiazol-2-yl)phenoxy]-2-methylpropanoic acid
CID 68279301
2-[4-(Piperidin-1-ylmethyl)phenoxy]-1,3-benzothiazole
CID 11472798
2-[4-(1,3-Benzothiazol-2-yl)phenoxy]-1-(4-methylpiperazin-1-yl)ethanone
CID 2350207
5-Chloro-2-[[3-[4-(2-methoxyphenyl)-1-piperazinyl]propyl]thio]benzothiazole
CID 24949533
5-Chloro-2-(3,4-dimethoxyphenyl)-1,3-benzothiazole
CID 11659503
Dibutyl-(3-{4-[2-(5-chloro-benzothiazol-2-yl)-vinyl]-phenoxy}-propyl)-amine;hydrochloride
CID 14146377
5-chloro-2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1,3-benzothiazole;hydrochloride
CID 134154679
Unii-Q99988AE6R
CID 17456
2-(3-Chloro-4-methoxyphenyl)-5-fluoro-1,3-benzothiazole
CID 11645022
2-{1-[(4-Chloro-3-methylphenoxy)acetyl]piperidin-4-yl}-1,3-benzothiazole
CID 16015873

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chloro-1,3-benzothiazol-2-yl)phenoxy]-N,N-diethylethanamine?
The IUPAC name of 2-[4-(5-chloro-1,3-benzothiazol-2-yl)phenoxy]-N,N-diethylethanamine (CID 17457) is 2-[4-(5-chloro-1,3-benzothiazol-2-yl)phenoxy]-N,N-diethylethanamine.
What is the SMILES notation for 2-[4-(5-chloro-1,3-benzothiazol-2-yl)phenoxy]-N,N-diethylethanamine?
The canonical SMILES for 2-[4-(5-chloro-1,3-benzothiazol-2-yl)phenoxy]-N,N-diethylethanamine is CCN(CC)CCOc1ccc(-c2nc3cc(Cl)ccc3s2)cc1.
What is the InChIKey of 2-[4-(5-chloro-1,3-benzothiazol-2-yl)phenoxy]-N,N-diethylethanamine?
The InChIKey is TXOKWXJQVFUUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2OS/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.
What are the key properties of 2-[4-(5-chloro-1,3-benzothiazol-2-yl)phenoxy]-N,N-diethylethanamine?
2-[4-(5-chloro-1,3-benzothiazol-2-yl)phenoxy]-N,N-diethylethanamine has a molecular weight of 360.91 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chloro-1,3-benzothiazol-2-yl)phenoxy]-N,N-diethylethanamine is sourced from PubChem (CID 17457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).