(E)-3-(2-ethoxyphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazolidin-2-imine

C27H23F3N6O2S — CID 88853840

About (E)-3-(2-ethoxyphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazolidin-2-imine

(E)-3-(2-ethoxyphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazolidin-2-imine (PubChem CID 88853840) has the molecular formula C27H23F3N6O2S and a molecular weight of 552.58 g/mol. Its IUPAC name is (E)-3-(2-ethoxyphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazolidin-2-imine.

Molecular Properties

• Compound Name: (E)-3-(2-ethoxyphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazolidin-2-imine
• PubChem CID: 88853840
• Molecular Formula: C27H23F3N6O2S
• Molecular Weight: 552.58 g/mol
• Exact Mass: 552.16
• IUPAC Name: (E)-3-(2-ethoxyphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazolidin-2-imine
• SMILES: CCOc1ccccc1N1CCS/C1=N\N=C\c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C27H23F3N6O2S/c1-2-37-24-6-4-3-5-23(24)35-15-16-39-26(35)33-32-17-19-7-9-20(10-8-19)25-31-18-36(34-25)21-11-13-22(14-12-21)38-27(28,29)30/h3-14,17-18H,2,15-16H2,1H3/b32-17+,33-26-
• InChIKey: RCTATUXBEIGUGY-ZIHOTGLPSA-N
• XLogP: 6.17
• TPSA: 77.13 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.58
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-ethoxyphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazolidin-2-imine?

The IUPAC name of (E)-3-(2-ethoxyphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazolidin-2-imine (CID 88853840) is (E)-3-(2-ethoxyphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazolidin-2-imine.

What is the SMILES notation for (E)-3-(2-ethoxyphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazolidin-2-imine?

The canonical SMILES for (E)-3-(2-ethoxyphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazolidin-2-imine is CCOc1ccccc1N1CCS/C1=N\N=C\c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

What is the InChIKey of (E)-3-(2-ethoxyphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazolidin-2-imine?

The InChIKey is RCTATUXBEIGUGY-ZIHOTGLPSA-N. The full InChI is InChI=1S/C27H23F3N6O2S/c1-2-37-24-6-4-3-5-23(24)35-15-16-39-26(35)33-32-17-19-7-9-20(10-8-19)25-31-18-36(34-25)21-11-13-22(14-12-21)38-27(28,29)30/h3-14,17-18H,2,15-16H2,1H3/b32-17+,33-26-.

What are the key properties of (E)-3-(2-ethoxyphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazolidin-2-imine?

(E)-3-(2-ethoxyphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazolidin-2-imine has a molecular weight of 552.58 g/mol, XLogP of 6.17, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(2-ethoxyphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazolidin-2-imine is sourced from PubChem (CID 88853840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).