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

C24H28BrFN2O3S — CID 172603498

IUPAC2-[(E)-2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-5-ethyl-N-[2-(2-fluoroethoxy)ethyl]-N-methyl-1,3-benzothiazol-6-amine
SMILESCCc1cc2nc(/C=C/c3ccc(OCOC)c(Br)c3)sc2cc1N(C)CCOCCF
InChIInChI=1S/C24H28BrFN2O3S/c1-4-18-14-20-23(15-21(18)28(2)10-12-30-11-9-26)32-24(27-20)8-6-17-5-7-22(19(25)13-17)31-16-29-3/h5-8,13-15H,4,9-12,16H2,1-3H3/b8-6+
InChIKeyVOBGXVQZSLHLFU-SOFGYWHQSA-N
MW523.47 g/mol
LogP6.20
Rot. Bonds12

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

2-[(E)-2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-5-ethyl-N-[2-(2-fluoroethoxy)ethyl]-N-methyl-1,3-benzothiazol-6-amine (PubChem CID 172603498) has the molecular formula C24H28BrFN2O3S and a molecular weight of 523.47 g/mol. Its IUPAC name is 2-[(E)-2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-5-ethyl-N-[2-(2-fluoroethoxy)ethyl]-N-methyl-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name2-[(E)-2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-5-ethyl-N-[2-(2-fluoroethoxy)ethyl]-N-methyl-1,3-benzothiazol-6-amine
PubChem CID172603498
Molecular FormulaC24H28BrFN2O3S
Molecular Weight523.47 g/mol
Exact Mass522.10
IUPAC Name2-[(E)-2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-5-ethyl-N-[2-(2-fluoroethoxy)ethyl]-N-methyl-1,3-benzothiazol-6-amine
SMILESCCc1cc2nc(/C=C/c3ccc(OCOC)c(Br)c3)sc2cc1N(C)CCOCCF
InChIInChI=1S/C24H28BrFN2O3S/c1-4-18-14-20-23(15-21(18)28(2)10-12-30-11-9-26)32-24(27-20)8-6-17-5-7-22(19(25)13-17)31-16-29-3/h5-8,13-15H,4,9-12,16H2,1-3H3/b8-6+
InChIKeyVOBGXVQZSLHLFU-SOFGYWHQSA-N
XLogP6.20
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.47
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-5-ethyl-N-[2-(2-fluoroethoxy)ethyl]-N-methyl-1,3-benzothiazol-6-amine?
The IUPAC name of 2-[(E)-2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-5-ethyl-N-[2-(2-fluoroethoxy)ethyl]-N-methyl-1,3-benzothiazol-6-amine (CID 172603498) is 2-[(E)-2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-5-ethyl-N-[2-(2-fluoroethoxy)ethyl]-N-methyl-1,3-benzothiazol-6-amine.
What is the SMILES notation for 2-[(E)-2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-5-ethyl-N-[2-(2-fluoroethoxy)ethyl]-N-methyl-1,3-benzothiazol-6-amine?
The canonical SMILES for 2-[(E)-2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-5-ethyl-N-[2-(2-fluoroethoxy)ethyl]-N-methyl-1,3-benzothiazol-6-amine is CCc1cc2nc(/C=C/c3ccc(OCOC)c(Br)c3)sc2cc1N(C)CCOCCF.
What is the InChIKey of 2-[(E)-2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-5-ethyl-N-[2-(2-fluoroethoxy)ethyl]-N-methyl-1,3-benzothiazol-6-amine?
The InChIKey is VOBGXVQZSLHLFU-SOFGYWHQSA-N. The full InChI is InChI=1S/C24H28BrFN2O3S/c1-4-18-14-20-23(15-21(18)28(2)10-12-30-11-9-26)32-24(27-20)8-6-17-5-7-22(19(25)13-17)31-16-29-3/h5-8,13-15H,4,9-12,16H2,1-3H3/b8-6+.
What are the key properties of 2-[(E)-2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-5-ethyl-N-[2-(2-fluoroethoxy)ethyl]-N-methyl-1,3-benzothiazol-6-amine?
2-[(E)-2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-5-ethyl-N-[2-(2-fluoroethoxy)ethyl]-N-methyl-1,3-benzothiazol-6-amine has a molecular weight of 523.47 g/mol, XLogP of 6.20, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-5-ethyl-N-[2-(2-fluoroethoxy)ethyl]-N-methyl-1,3-benzothiazol-6-amine is sourced from PubChem (CID 172603498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).