5-[6-[2-(2-fluoroethoxy)ethoxy]-1,3-benzothiazol-2-yl]-N-methylpyridin-2-amine

C17H18FN3O2S — CID 71455503

IUPAC5-[6-[2-(2-fluoroethoxy)ethoxy]-1,3-benzothiazol-2-yl]-N-methylpyridin-2-amine
SMILESCNc1ccc(-c2nc3ccc(OCCOCCF)cc3s2)cn1
InChIInChI=1S/C17H18FN3O2S/c1-19-16-5-2-12(11-20-16)17-21-14-4-3-13(10-15(14)24-17)23-9-8-22-7-6-18/h2-5,10-11H,6-9H2,1H3,(H,19,20)
InChIKeyDGHZKSJYIKNNSV-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.76
Rot. Bonds8

About 5-[6-[2-(2-fluoroethoxy)ethoxy]-1,3-benzothiazol-2-yl]-N-methylpyridin-2-amine

5-[6-[2-(2-fluoroethoxy)ethoxy]-1,3-benzothiazol-2-yl]-N-methylpyridin-2-amine (PubChem CID 71455503) has the molecular formula C17H18FN3O2S and a molecular weight of 347.42 g/mol. Its IUPAC name is 5-[6-[2-(2-fluoroethoxy)ethoxy]-1,3-benzothiazol-2-yl]-N-methylpyridin-2-amine.

Molecular Properties

Compound Name5-[6-[2-(2-fluoroethoxy)ethoxy]-1,3-benzothiazol-2-yl]-N-methylpyridin-2-amine
PubChem CID71455503
Molecular FormulaC17H18FN3O2S
Molecular Weight347.42 g/mol
Exact Mass347.11
IUPAC Name5-[6-[2-(2-fluoroethoxy)ethoxy]-1,3-benzothiazol-2-yl]-N-methylpyridin-2-amine
SMILESCNc1ccc(-c2nc3ccc(OCCOCCF)cc3s2)cn1
InChIInChI=1S/C17H18FN3O2S/c1-19-16-5-2-12(11-20-16)17-21-14-4-3-13(10-15(14)24-17)23-9-8-22-7-6-18/h2-5,10-11H,6-9H2,1H3,(H,19,20)
InChIKeyDGHZKSJYIKNNSV-UHFFFAOYSA-N
XLogP3.76
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[2-(2-fluoroethoxy)ethoxy]-1,3-benzothiazol-2-yl]-N-methylpyridin-2-amine?
The IUPAC name of 5-[6-[2-(2-fluoroethoxy)ethoxy]-1,3-benzothiazol-2-yl]-N-methylpyridin-2-amine (CID 71455503) is 5-[6-[2-(2-fluoroethoxy)ethoxy]-1,3-benzothiazol-2-yl]-N-methylpyridin-2-amine.
What is the SMILES notation for 5-[6-[2-(2-fluoroethoxy)ethoxy]-1,3-benzothiazol-2-yl]-N-methylpyridin-2-amine?
The canonical SMILES for 5-[6-[2-(2-fluoroethoxy)ethoxy]-1,3-benzothiazol-2-yl]-N-methylpyridin-2-amine is CNc1ccc(-c2nc3ccc(OCCOCCF)cc3s2)cn1.
What is the InChIKey of 5-[6-[2-(2-fluoroethoxy)ethoxy]-1,3-benzothiazol-2-yl]-N-methylpyridin-2-amine?
The InChIKey is DGHZKSJYIKNNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O2S/c1-19-16-5-2-12(11-20-16)17-21-14-4-3-13(10-15(14)24-17)23-9-8-22-7-6-18/h2-5,10-11H,6-9H2,1H3,(H,19,20).
What are the key properties of 5-[6-[2-(2-fluoroethoxy)ethoxy]-1,3-benzothiazol-2-yl]-N-methylpyridin-2-amine?
5-[6-[2-(2-fluoroethoxy)ethoxy]-1,3-benzothiazol-2-yl]-N-methylpyridin-2-amine has a molecular weight of 347.42 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[2-(2-fluoroethoxy)ethoxy]-1,3-benzothiazol-2-yl]-N-methylpyridin-2-amine is sourced from PubChem (CID 71455503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).