2-bromo-4-[2-[6-[2-(2-fluoroethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethyl]phenol

C21H24BrFN2O2S — CID 166450922

IUPAC2-bromo-4-[2-[6-[2-(2-fluoroethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethyl]phenol
SMILESCc1cc2nc(CCc3ccc(O)c(Br)c3)sc2cc1N(C)CCOCCF
InChIInChI=1S/C21H24BrFN2O2S/c1-14-11-17-20(13-18(14)25(2)8-10-27-9-7-23)28-21(24-17)6-4-15-3-5-19(26)16(22)12-15/h3,5,11-13,26H,4,6-10H2,1-2H3
InChIKeyIDMRANWQNVAKMJ-UHFFFAOYSA-N
MW467.40 g/mol
LogP5.28
Rot. Bonds9

About 2-bromo-4-[2-[6-[2-(2-fluoroethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethyl]phenol

2-bromo-4-[2-[6-[2-(2-fluoroethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethyl]phenol (PubChem CID 166450922) has the molecular formula C21H24BrFN2O2S and a molecular weight of 467.40 g/mol. Its IUPAC name is 2-bromo-4-[2-[6-[2-(2-fluoroethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethyl]phenol.

Molecular Properties

Compound Name2-bromo-4-[2-[6-[2-(2-fluoroethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethyl]phenol
PubChem CID166450922
Molecular FormulaC21H24BrFN2O2S
Molecular Weight467.40 g/mol
Exact Mass466.07
IUPAC Name2-bromo-4-[2-[6-[2-(2-fluoroethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethyl]phenol
SMILESCc1cc2nc(CCc3ccc(O)c(Br)c3)sc2cc1N(C)CCOCCF
InChIInChI=1S/C21H24BrFN2O2S/c1-14-11-17-20(13-18(14)25(2)8-10-27-9-7-23)28-21(24-17)6-4-15-3-5-19(26)16(22)12-15/h3,5,11-13,26H,4,6-10H2,1-2H3
InChIKeyIDMRANWQNVAKMJ-UHFFFAOYSA-N
XLogP5.28
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.40
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-bromo-4-[2-[6-[2-(2-fluoroethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethyl]phenol?
The IUPAC name of 2-bromo-4-[2-[6-[2-(2-fluoroethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethyl]phenol (CID 166450922) is 2-bromo-4-[2-[6-[2-(2-fluoroethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethyl]phenol.
What is the SMILES notation for 2-bromo-4-[2-[6-[2-(2-fluoroethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethyl]phenol?
The canonical SMILES for 2-bromo-4-[2-[6-[2-(2-fluoroethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethyl]phenol is Cc1cc2nc(CCc3ccc(O)c(Br)c3)sc2cc1N(C)CCOCCF.
What is the InChIKey of 2-bromo-4-[2-[6-[2-(2-fluoroethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethyl]phenol?
The InChIKey is IDMRANWQNVAKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrFN2O2S/c1-14-11-17-20(13-18(14)25(2)8-10-27-9-7-23)28-21(24-17)6-4-15-3-5-19(26)16(22)12-15/h3,5,11-13,26H,4,6-10H2,1-2H3.
What are the key properties of 2-bromo-4-[2-[6-[2-(2-fluoroethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethyl]phenol?
2-bromo-4-[2-[6-[2-(2-fluoroethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethyl]phenol has a molecular weight of 467.40 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[2-[6-[2-(2-fluoroethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethyl]phenol is sourced from PubChem (CID 166450922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).