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

C30H29F3N6OS — CID 88853858

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

(E)-3-(2-tert-butylphenyl)-4-methyl-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazolidin-2-imine (PubChem CID 88853858) has the molecular formula C30H29F3N6OS and a molecular weight of 578.66 g/mol. Its IUPAC name is (E)-3-(2-tert-butylphenyl)-4-methyl-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-tert-butylphenyl)-4-methyl-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazolidin-2-imine
• PubChem CID: 88853858
• Molecular Formula: C30H29F3N6OS
• Molecular Weight: 578.66 g/mol
• Exact Mass: 578.21
• IUPAC Name: (E)-3-(2-tert-butylphenyl)-4-methyl-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazolidin-2-imine
• SMILES: CC1CS/C(=N\N=C\c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)N1c1ccccc1C(C)(C)C
• InChI: InChI=1S/C30H29F3N6OS/c1-20-18-41-28(39(20)26-8-6-5-7-25(26)29(2,3)4)36-35-17-21-9-11-22(12-10-21)27-34-19-38(37-27)23-13-15-24(16-14-23)40-30(31,32)33/h5-17,19-20H,18H2,1-4H3/b35-17+,36-28-
• InChIKey: SYAMALUOGJPTGY-UEORJHFESA-N
• XLogP: 7.46
• TPSA: 67.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.66
LogP ≤ 5	7.46
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-tert-butylphenyl)-4-methyl-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-tert-butylphenyl)-4-methyl-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazolidin-2-imine (CID 88853858) is (E)-3-(2-tert-butylphenyl)-4-methyl-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-tert-butylphenyl)-4-methyl-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-tert-butylphenyl)-4-methyl-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazolidin-2-imine is CC1CS/C(=N\N=C\c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)N1c1ccccc1C(C)(C)C.

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

The InChIKey is SYAMALUOGJPTGY-UEORJHFESA-N. The full InChI is InChI=1S/C30H29F3N6OS/c1-20-18-41-28(39(20)26-8-6-5-7-25(26)29(2,3)4)36-35-17-21-9-11-22(12-10-21)27-34-19-38(37-27)23-13-15-24(16-14-23)40-30(31,32)33/h5-17,19-20H,18H2,1-4H3/b35-17+,36-28-.

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

(E)-3-(2-tert-butylphenyl)-4-methyl-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 578.66 g/mol, XLogP of 7.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(2-tert-butylphenyl)-4-methyl-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 88853858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).