4-[2-(4-nitrophenoxy)ethyl]-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole

C18H13F3N2O4S — CID 69422634

IUPAC4-[2-(4-nitrophenoxy)ethyl]-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole
SMILESO=[N+]([O-])c1ccc(OCCc2csc(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C18H13F3N2O4S/c19-18(20,21)27-16-5-1-12(2-6-16)17-22-13(11-28-17)9-10-26-15-7-3-14(4-8-15)23(24)25/h1-8,11H,9-10H2
InChIKeyZJIZVBOASFWEEA-UHFFFAOYSA-N
MW410.37 g/mol
LogP5.24
Rot. Bonds7

About 4-[2-(4-nitrophenoxy)ethyl]-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole

4-[2-(4-nitrophenoxy)ethyl]-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole (PubChem CID 69422634) has the molecular formula C18H13F3N2O4S and a molecular weight of 410.37 g/mol. Its IUPAC name is 4-[2-(4-nitrophenoxy)ethyl]-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[2-(4-nitrophenoxy)ethyl]-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole
PubChem CID69422634
Molecular FormulaC18H13F3N2O4S
Molecular Weight410.37 g/mol
Exact Mass410.05
IUPAC Name4-[2-(4-nitrophenoxy)ethyl]-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole
SMILESO=[N+]([O-])c1ccc(OCCc2csc(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C18H13F3N2O4S/c19-18(20,21)27-16-5-1-12(2-6-16)17-22-13(11-28-17)9-10-26-15-7-3-14(4-8-15)23(24)25/h1-8,11H,9-10H2
InChIKeyZJIZVBOASFWEEA-UHFFFAOYSA-N
XLogP5.24
TPSA74.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.37
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-nitrophenoxy)ethyl]-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole?
The IUPAC name of 4-[2-(4-nitrophenoxy)ethyl]-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole (CID 69422634) is 4-[2-(4-nitrophenoxy)ethyl]-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole.
What is the SMILES notation for 4-[2-(4-nitrophenoxy)ethyl]-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole?
The canonical SMILES for 4-[2-(4-nitrophenoxy)ethyl]-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole is O=[N+]([O-])c1ccc(OCCc2csc(-c3ccc(OC(F)(F)F)cc3)n2)cc1.
What is the InChIKey of 4-[2-(4-nitrophenoxy)ethyl]-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole?
The InChIKey is ZJIZVBOASFWEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O4S/c19-18(20,21)27-16-5-1-12(2-6-16)17-22-13(11-28-17)9-10-26-15-7-3-14(4-8-15)23(24)25/h1-8,11H,9-10H2.
What are the key properties of 4-[2-(4-nitrophenoxy)ethyl]-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole?
4-[2-(4-nitrophenoxy)ethyl]-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole has a molecular weight of 410.37 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-nitrophenoxy)ethyl]-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole is sourced from PubChem (CID 69422634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).