3-(2,5-dimethylphenyl)-2-[hydroxy-[3-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propylamino]methyl]imino-1,3-thiazolidin-4-one

C30H29F3N6O3S — CID 174146371

About 3-(2,5-dimethylphenyl)-2-[hydroxy-[3-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propylamino]methyl]imino-1,3-thiazolidin-4-one

3-(2,5-dimethylphenyl)-2-[hydroxy-[3-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propylamino]methyl]imino-1,3-thiazolidin-4-one (PubChem CID 174146371) has the molecular formula C30H29F3N6O3S and a molecular weight of 610.66 g/mol. Its IUPAC name is 3-(2,5-dimethylphenyl)-2-[hydroxy-[3-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propylamino]methyl]imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-(2,5-dimethylphenyl)-2-[hydroxy-[3-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propylamino]methyl]imino-1,3-thiazolidin-4-one
• PubChem CID: 174146371
• Molecular Formula: C30H29F3N6O3S
• Molecular Weight: 610.66 g/mol
• Exact Mass: 610.20
• IUPAC Name: 3-(2,5-dimethylphenyl)-2-[hydroxy-[3-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propylamino]methyl]imino-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(C)c(N2C(=O)CSC2=NC(O)NCCCc2cccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)c2)c1
• InChI: InChI=1S/C30H29F3N6O3S/c1-19-8-9-20(2)25(15-19)39-26(40)17-43-29(39)36-28(41)34-14-4-6-21-5-3-7-22(16-21)27-35-18-38(37-27)23-10-12-24(13-11-23)42-30(31,32)33/h3,5,7-13,15-16,18,28,34,41H,4,6,14,17H2,1-2H3
• InChIKey: QDZYDXKJTURACU-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 104.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.66
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylphenyl)-2-[hydroxy-[3-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propylamino]methyl]imino-1,3-thiazolidin-4-one?

The IUPAC name of 3-(2,5-dimethylphenyl)-2-[hydroxy-[3-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propylamino]methyl]imino-1,3-thiazolidin-4-one (CID 174146371) is 3-(2,5-dimethylphenyl)-2-[hydroxy-[3-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propylamino]methyl]imino-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-(2,5-dimethylphenyl)-2-[hydroxy-[3-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propylamino]methyl]imino-1,3-thiazolidin-4-one?

The canonical SMILES for 3-(2,5-dimethylphenyl)-2-[hydroxy-[3-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propylamino]methyl]imino-1,3-thiazolidin-4-one is Cc1ccc(C)c(N2C(=O)CSC2=NC(O)NCCCc2cccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)c2)c1.

What is the InChIKey of 3-(2,5-dimethylphenyl)-2-[hydroxy-[3-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propylamino]methyl]imino-1,3-thiazolidin-4-one?

The InChIKey is QDZYDXKJTURACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N6O3S/c1-19-8-9-20(2)25(15-19)39-26(40)17-43-29(39)36-28(41)34-14-4-6-21-5-3-7-22(16-21)27-35-18-38(37-27)23-10-12-24(13-11-23)42-30(31,32)33/h3,5,7-13,15-16,18,28,34,41H,4,6,14,17H2,1-2H3.

What are the key properties of 3-(2,5-dimethylphenyl)-2-[hydroxy-[3-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propylamino]methyl]imino-1,3-thiazolidin-4-one?

3-(2,5-dimethylphenyl)-2-[hydroxy-[3-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propylamino]methyl]imino-1,3-thiazolidin-4-one has a molecular weight of 610.66 g/mol, XLogP of 5.38, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,5-dimethylphenyl)-2-[hydroxy-[3-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propylamino]methyl]imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 174146371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).