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

C23H26BrFN2O3S — CID 151059085

IUPAC2-[(E)-2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-N-[2-(2-fluoroethoxy)ethyl]-N,5-dimethyl-1,3-benzothiazol-6-amine
SMILESCOCOc1ccc(/C=C/c2nc3cc(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/b7-5+
InChIKeyMFTUDKOJDHAVEU-FNORWQNLSA-N
MW509.44 g/mol
LogP5.94
Rot. Bonds11

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

2-[(E)-2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-N-[2-(2-fluoroethoxy)ethyl]-N,5-dimethyl-1,3-benzothiazol-6-amine (PubChem CID 151059085) has the molecular formula C23H26BrFN2O3S and a molecular weight of 509.44 g/mol. Its IUPAC name is 2-[(E)-2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-N-[2-(2-fluoroethoxy)ethyl]-N,5-dimethyl-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name2-[(E)-2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-N-[2-(2-fluoroethoxy)ethyl]-N,5-dimethyl-1,3-benzothiazol-6-amine
PubChem CID151059085
Molecular FormulaC23H26BrFN2O3S
Molecular Weight509.44 g/mol
Exact Mass508.08
IUPAC Name2-[(E)-2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-N-[2-(2-fluoroethoxy)ethyl]-N,5-dimethyl-1,3-benzothiazol-6-amine
SMILESCOCOc1ccc(/C=C/c2nc3cc(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/b7-5+
InChIKeyMFTUDKOJDHAVEU-FNORWQNLSA-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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Related Compounds

CID 150061283
CID 150061283
CID 166450922
CID 166450922
CID 152273757
CID 152273757
CID 152275927
CID 152275927
CID 153365592
CID 153365592
CID 153365596
CID 153365596
CID 156170496
CID 156170496
CID 156170571
CID 156170571
CID 172603492
CID 172603492
CID 172603498
CID 172603498
CID 172603499
CID 172603499
CID 172603514
CID 172603514

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-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-[(E)-2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-N-[2-(2-fluoroethoxy)ethyl]-N,5-dimethyl-1,3-benzothiazol-6-amine (CID 151059085) is 2-[(E)-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-[(E)-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-[(E)-2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-N-[2-(2-fluoroethoxy)ethyl]-N,5-dimethyl-1,3-benzothiazol-6-amine is COCOc1ccc(/C=C/c2nc3cc(C)c(N(C)CCOCCF)cc3s2)cc1Br.
What is the InChIKey of 2-[(E)-2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-N-[2-(2-fluoroethoxy)ethyl]-N,5-dimethyl-1,3-benzothiazol-6-amine?
The InChIKey is MFTUDKOJDHAVEU-FNORWQNLSA-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/b7-5+.
What are the key properties of 2-[(E)-2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-N-[2-(2-fluoroethoxy)ethyl]-N,5-dimethyl-1,3-benzothiazol-6-amine?
2-[(E)-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-[(E)-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 151059085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).