(E)-3-(2,6-difluorophenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazetidin-2-imine

C24H15F5N6OS — CID 86691466

About (E)-3-(2,6-difluorophenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazetidin-2-imine

(E)-3-(2,6-difluorophenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazetidin-2-imine (PubChem CID 86691466) has the molecular formula C24H15F5N6OS and a molecular weight of 530.48 g/mol. Its IUPAC name is (E)-3-(2,6-difluorophenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazetidin-2-imine.

Molecular Properties

• Compound Name: (E)-3-(2,6-difluorophenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazetidin-2-imine
• PubChem CID: 86691466
• Molecular Formula: C24H15F5N6OS
• Molecular Weight: 530.48 g/mol
• Exact Mass: 530.09
• IUPAC Name: (E)-3-(2,6-difluorophenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazetidin-2-imine
• SMILES: Fc1cccc(F)c1N1CS/C1=N\N=C\c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C24H15F5N6OS/c25-19-2-1-3-20(26)21(19)34-14-37-23(34)32-31-12-15-4-6-16(7-5-15)22-30-13-35(33-22)17-8-10-18(11-9-17)36-24(27,28)29/h1-13H,14H2/b31-12+,32-23-
• InChIKey: VXJBRVPKFUWZLU-IRPPZAQNSA-N
• XLogP: 6.01
• TPSA: 67.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.48
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-(2,6-difluorophenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazetidin-2-imine?

The IUPAC name of (E)-3-(2,6-difluorophenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazetidin-2-imine (CID 86691466) is (E)-3-(2,6-difluorophenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazetidin-2-imine.

What is the SMILES notation for (E)-3-(2,6-difluorophenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazetidin-2-imine?

The canonical SMILES for (E)-3-(2,6-difluorophenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazetidin-2-imine is Fc1cccc(F)c1N1CS/C1=N\N=C\c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

What is the InChIKey of (E)-3-(2,6-difluorophenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazetidin-2-imine?

The InChIKey is VXJBRVPKFUWZLU-IRPPZAQNSA-N. The full InChI is InChI=1S/C24H15F5N6OS/c25-19-2-1-3-20(26)21(19)34-14-37-23(34)32-31-12-15-4-6-16(7-5-15)22-30-13-35(33-22)17-8-10-18(11-9-17)36-24(27,28)29/h1-13H,14H2/b31-12+,32-23-.

What are the key properties of (E)-3-(2,6-difluorophenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazetidin-2-imine?

(E)-3-(2,6-difluorophenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazetidin-2-imine has a molecular weight of 530.48 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(2,6-difluorophenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazetidin-2-imine is sourced from PubChem (CID 86691466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).