2-[(E)-2-(3-bromo-4-methoxyphenyl)ethenyl]-N-[2-(2-fluoroethoxy)ethyl]-5-methyl-1,3-benzothiazol-6-amine

C21H22BrFN2O2S — CID 172603530

IUPAC2-[(E)-2-(3-bromo-4-methoxyphenyl)ethenyl]-N-[2-(2-fluoroethoxy)ethyl]-5-methyl-1,3-benzothiazol-6-amine
SMILESCOc1ccc(/C=C/c2nc3cc(C)c(NCCOCCF)cc3s2)cc1Br
InChIInChI=1S/C21H22BrFN2O2S/c1-14-11-18-20(13-17(14)24-8-10-27-9-7-23)28-21(25-18)6-4-15-3-5-19(26-2)16(22)12-15/h3-6,11-13,24H,7-10H2,1-2H3/b6-4+
InChIKeyDRICADFGQGMRMX-GQCTYLIASA-N
MW465.39 g/mol
LogP5.94
Rot. Bonds9

About 2-[(E)-2-(3-bromo-4-methoxyphenyl)ethenyl]-N-[2-(2-fluoroethoxy)ethyl]-5-methyl-1,3-benzothiazol-6-amine

2-[(E)-2-(3-bromo-4-methoxyphenyl)ethenyl]-N-[2-(2-fluoroethoxy)ethyl]-5-methyl-1,3-benzothiazol-6-amine (PubChem CID 172603530) has the molecular formula C21H22BrFN2O2S and a molecular weight of 465.39 g/mol. Its IUPAC name is 2-[(E)-2-(3-bromo-4-methoxyphenyl)ethenyl]-N-[2-(2-fluoroethoxy)ethyl]-5-methyl-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name2-[(E)-2-(3-bromo-4-methoxyphenyl)ethenyl]-N-[2-(2-fluoroethoxy)ethyl]-5-methyl-1,3-benzothiazol-6-amine
PubChem CID172603530
Molecular FormulaC21H22BrFN2O2S
Molecular Weight465.39 g/mol
Exact Mass464.06
IUPAC Name2-[(E)-2-(3-bromo-4-methoxyphenyl)ethenyl]-N-[2-(2-fluoroethoxy)ethyl]-5-methyl-1,3-benzothiazol-6-amine
SMILESCOc1ccc(/C=C/c2nc3cc(C)c(NCCOCCF)cc3s2)cc1Br
InChIInChI=1S/C21H22BrFN2O2S/c1-14-11-18-20(13-17(14)24-8-10-27-9-7-23)28-21(25-18)6-4-15-3-5-19(26-2)16(22)12-15/h3-6,11-13,24H,7-10H2,1-2H3/b6-4+
InChIKeyDRICADFGQGMRMX-GQCTYLIASA-N
XLogP5.94
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.39
LogP ≤ 55.94
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-[(E)-2-(3-bromo-4-methoxyphenyl)ethenyl]-N-[2-(2-fluoroethoxy)ethyl]-5-methyl-1,3-benzothiazol-6-amine?
The IUPAC name of 2-[(E)-2-(3-bromo-4-methoxyphenyl)ethenyl]-N-[2-(2-fluoroethoxy)ethyl]-5-methyl-1,3-benzothiazol-6-amine (CID 172603530) is 2-[(E)-2-(3-bromo-4-methoxyphenyl)ethenyl]-N-[2-(2-fluoroethoxy)ethyl]-5-methyl-1,3-benzothiazol-6-amine.
What is the SMILES notation for 2-[(E)-2-(3-bromo-4-methoxyphenyl)ethenyl]-N-[2-(2-fluoroethoxy)ethyl]-5-methyl-1,3-benzothiazol-6-amine?
The canonical SMILES for 2-[(E)-2-(3-bromo-4-methoxyphenyl)ethenyl]-N-[2-(2-fluoroethoxy)ethyl]-5-methyl-1,3-benzothiazol-6-amine is COc1ccc(/C=C/c2nc3cc(C)c(NCCOCCF)cc3s2)cc1Br.
What is the InChIKey of 2-[(E)-2-(3-bromo-4-methoxyphenyl)ethenyl]-N-[2-(2-fluoroethoxy)ethyl]-5-methyl-1,3-benzothiazol-6-amine?
The InChIKey is DRICADFGQGMRMX-GQCTYLIASA-N. The full InChI is InChI=1S/C21H22BrFN2O2S/c1-14-11-18-20(13-17(14)24-8-10-27-9-7-23)28-21(25-18)6-4-15-3-5-19(26-2)16(22)12-15/h3-6,11-13,24H,7-10H2,1-2H3/b6-4+.
What are the key properties of 2-[(E)-2-(3-bromo-4-methoxyphenyl)ethenyl]-N-[2-(2-fluoroethoxy)ethyl]-5-methyl-1,3-benzothiazol-6-amine?
2-[(E)-2-(3-bromo-4-methoxyphenyl)ethenyl]-N-[2-(2-fluoroethoxy)ethyl]-5-methyl-1,3-benzothiazol-6-amine has a molecular weight of 465.39 g/mol, XLogP of 5.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3-bromo-4-methoxyphenyl)ethenyl]-N-[2-(2-fluoroethoxy)ethyl]-5-methyl-1,3-benzothiazol-6-amine is sourced from PubChem (CID 172603530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).