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

C23H26BrFN2O3S — CID 153365592

IUPAC2-[2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-N-[2-(2-fluoroethoxy)ethyl]-N,5-dimethyl-1,3-benzothiazol-6-amine
SMILESCOCOc1ccc(C=Cc2nc3cc(C)c(N(C)CCOCCF)cc3s2)cc1Br
InChIInChI=1S/C23H26BrFN2O3S/c1-16-12-19-22(14-20(16)27(2)9-11-29-10-8-25)31-23(26-19)7-5-17-4-6-21(18(24)13-17)30-15-28-3/h4-7,12-14H,8-11,15H2,1-3H3
InChIKeyMFTUDKOJDHAVEU-UHFFFAOYSA-N
MW509.44 g/mol
LogP5.94
Rot. Bonds11

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

2-[2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-N-[2-(2-fluoroethoxy)ethyl]-N,5-dimethyl-1,3-benzothiazol-6-amine (PubChem CID 153365592) has the molecular formula C23H26BrFN2O3S and a molecular weight of 509.44 g/mol. Its IUPAC name is 2-[2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-N-[2-(2-fluoroethoxy)ethyl]-N,5-dimethyl-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name2-[2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-N-[2-(2-fluoroethoxy)ethyl]-N,5-dimethyl-1,3-benzothiazol-6-amine
PubChem CID153365592
Molecular FormulaC23H26BrFN2O3S
Molecular Weight509.44 g/mol
Exact Mass508.08
IUPAC Name2-[2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-N-[2-(2-fluoroethoxy)ethyl]-N,5-dimethyl-1,3-benzothiazol-6-amine
SMILESCOCOc1ccc(C=Cc2nc3cc(C)c(N(C)CCOCCF)cc3s2)cc1Br
InChIInChI=1S/C23H26BrFN2O3S/c1-16-12-19-22(14-20(16)27(2)9-11-29-10-8-25)31-23(26-19)7-5-17-4-6-21(18(24)13-17)30-15-28-3/h4-7,12-14H,8-11,15H2,1-3H3
InChIKeyMFTUDKOJDHAVEU-UHFFFAOYSA-N
XLogP5.94
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.44
LogP ≤ 55.94
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-[2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-N-[2-(2-fluoroethoxy)ethyl]-N,5-dimethyl-1,3-benzothiazol-6-amine?
The IUPAC name of 2-[2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-N-[2-(2-fluoroethoxy)ethyl]-N,5-dimethyl-1,3-benzothiazol-6-amine (CID 153365592) is 2-[2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-N-[2-(2-fluoroethoxy)ethyl]-N,5-dimethyl-1,3-benzothiazol-6-amine.
What is the SMILES notation for 2-[2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-N-[2-(2-fluoroethoxy)ethyl]-N,5-dimethyl-1,3-benzothiazol-6-amine?
The canonical SMILES for 2-[2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-N-[2-(2-fluoroethoxy)ethyl]-N,5-dimethyl-1,3-benzothiazol-6-amine is COCOc1ccc(C=Cc2nc3cc(C)c(N(C)CCOCCF)cc3s2)cc1Br.
What is the InChIKey of 2-[2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-N-[2-(2-fluoroethoxy)ethyl]-N,5-dimethyl-1,3-benzothiazol-6-amine?
The InChIKey is MFTUDKOJDHAVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrFN2O3S/c1-16-12-19-22(14-20(16)27(2)9-11-29-10-8-25)31-23(26-19)7-5-17-4-6-21(18(24)13-17)30-15-28-3/h4-7,12-14H,8-11,15H2,1-3H3.
What are the key properties of 2-[2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-N-[2-(2-fluoroethoxy)ethyl]-N,5-dimethyl-1,3-benzothiazol-6-amine?
2-[2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-N-[2-(2-fluoroethoxy)ethyl]-N,5-dimethyl-1,3-benzothiazol-6-amine has a molecular weight of 509.44 g/mol, XLogP of 5.94, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-N-[2-(2-fluoroethoxy)ethyl]-N,5-dimethyl-1,3-benzothiazol-6-amine is sourced from PubChem (CID 153365592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).