2-[[2-fluoro-4-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]anilino]-hydroxymethyl]imino-3-(5-methyl-2-propylphenyl)-1,3-thiazolidin-4-one

C31H30F4N6O3S — CID 171925052

About 2-[[2-fluoro-4-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]anilino]-hydroxymethyl]imino-3-(5-methyl-2-propylphenyl)-1,3-thiazolidin-4-one

2-[[2-fluoro-4-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]anilino]-hydroxymethyl]imino-3-(5-methyl-2-propylphenyl)-1,3-thiazolidin-4-one (PubChem CID 171925052) has the molecular formula C31H30F4N6O3S and a molecular weight of 642.68 g/mol. Its IUPAC name is 2-[[2-fluoro-4-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]anilino]-hydroxymethyl]imino-3-(5-methyl-2-propylphenyl)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-[[2-fluoro-4-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]anilino]-hydroxymethyl]imino-3-(5-methyl-2-propylphenyl)-1,3-thiazolidin-4-one
• PubChem CID: 171925052
• Molecular Formula: C31H30F4N6O3S
• Molecular Weight: 642.68 g/mol
• Exact Mass: 642.20
• IUPAC Name: 2-[[2-fluoro-4-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]anilino]-hydroxymethyl]imino-3-(5-methyl-2-propylphenyl)-1,3-thiazolidin-4-one
• SMILES: CCCc1ccc(C)cc1N1C(=O)CSC1=NC(O)Nc1ccc(CCc2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1F
• InChI: InChI=1S/C31H30F4N6O3S/c1-3-4-21-8-5-19(2)15-26(21)41-28(42)17-45-30(41)38-29(43)37-25-13-6-20(16-24(25)32)7-14-27-36-18-40(39-27)22-9-11-23(12-10-22)44-31(33,34)35/h5-6,8-13,15-16,18,29,37,43H,3-4,7,14,17H2,1-2H3
• InChIKey: SDXKQAQONCGYJN-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 104.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.68
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 2-[[2-fluoro-4-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]anilino]-hydroxymethyl]imino-3-(5-methyl-2-propylphenyl)-1,3-thiazolidin-4-one?

The IUPAC name of 2-[[2-fluoro-4-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]anilino]-hydroxymethyl]imino-3-(5-methyl-2-propylphenyl)-1,3-thiazolidin-4-one (CID 171925052) is 2-[[2-fluoro-4-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]anilino]-hydroxymethyl]imino-3-(5-methyl-2-propylphenyl)-1,3-thiazolidin-4-one.

What is the SMILES notation for 2-[[2-fluoro-4-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]anilino]-hydroxymethyl]imino-3-(5-methyl-2-propylphenyl)-1,3-thiazolidin-4-one?

The canonical SMILES for 2-[[2-fluoro-4-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]anilino]-hydroxymethyl]imino-3-(5-methyl-2-propylphenyl)-1,3-thiazolidin-4-one is CCCc1ccc(C)cc1N1C(=O)CSC1=NC(O)Nc1ccc(CCc2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1F.

What is the InChIKey of 2-[[2-fluoro-4-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]anilino]-hydroxymethyl]imino-3-(5-methyl-2-propylphenyl)-1,3-thiazolidin-4-one?

The InChIKey is SDXKQAQONCGYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F4N6O3S/c1-3-4-21-8-5-19(2)15-26(21)41-28(42)17-45-30(41)38-29(43)37-25-13-6-20(16-24(25)32)7-14-27-36-18-40(39-27)22-9-11-23(12-10-22)44-31(33,34)35/h5-6,8-13,15-16,18,29,37,43H,3-4,7,14,17H2,1-2H3.

What are the key properties of 2-[[2-fluoro-4-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]anilino]-hydroxymethyl]imino-3-(5-methyl-2-propylphenyl)-1,3-thiazolidin-4-one?

2-[[2-fluoro-4-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]anilino]-hydroxymethyl]imino-3-(5-methyl-2-propylphenyl)-1,3-thiazolidin-4-one has a molecular weight of 642.68 g/mol, XLogP of 6.17, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-fluoro-4-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]anilino]-hydroxymethyl]imino-3-(5-methyl-2-propylphenyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 171925052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).