(2Z)-3-(2-ethyl-6-methylphenyl)-2-[hydroxy-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butylamino]methyl]imino-1,3-thiazolidin-4-one

C32H33F3N6O3S — CID 131991931

About (2Z)-3-(2-ethyl-6-methylphenyl)-2-[hydroxy-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butylamino]methyl]imino-1,3-thiazolidin-4-one

(2Z)-3-(2-ethyl-6-methylphenyl)-2-[hydroxy-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butylamino]methyl]imino-1,3-thiazolidin-4-one (PubChem CID 131991931) has the molecular formula C32H33F3N6O3S and a molecular weight of 638.72 g/mol. Its IUPAC name is (2Z)-3-(2-ethyl-6-methylphenyl)-2-[hydroxy-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butylamino]methyl]imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2Z)-3-(2-ethyl-6-methylphenyl)-2-[hydroxy-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butylamino]methyl]imino-1,3-thiazolidin-4-one
• PubChem CID: 131991931
• Molecular Formula: C32H33F3N6O3S
• Molecular Weight: 638.72 g/mol
• Exact Mass: 638.23
• IUPAC Name: (2Z)-3-(2-ethyl-6-methylphenyl)-2-[hydroxy-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butylamino]methyl]imino-1,3-thiazolidin-4-one
• SMILES: CCc1cccc(C)c1N1C(=O)CS/C1=N\C(O)NCCCCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C32H33F3N6O3S/c1-3-23-9-6-7-21(2)28(23)41-27(42)19-45-31(41)38-30(43)36-18-5-4-8-22-10-12-24(13-11-22)29-37-20-40(39-29)25-14-16-26(17-15-25)44-32(33,34)35/h6-7,9-17,20,30,36,43H,3-5,8,18-19H2,1-2H3/b38-31-
• InChIKey: REYSGNPHPVBVEG-NXKIGICWSA-N
• XLogP: 6.03
• TPSA: 104.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.72
LogP ≤ 5	6.03
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 (2Z)-3-(2-ethyl-6-methylphenyl)-2-[hydroxy-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butylamino]methyl]imino-1,3-thiazolidin-4-one?

The IUPAC name of (2Z)-3-(2-ethyl-6-methylphenyl)-2-[hydroxy-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butylamino]methyl]imino-1,3-thiazolidin-4-one (CID 131991931) is (2Z)-3-(2-ethyl-6-methylphenyl)-2-[hydroxy-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butylamino]methyl]imino-1,3-thiazolidin-4-one.

What is the SMILES notation for (2Z)-3-(2-ethyl-6-methylphenyl)-2-[hydroxy-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butylamino]methyl]imino-1,3-thiazolidin-4-one?

The canonical SMILES for (2Z)-3-(2-ethyl-6-methylphenyl)-2-[hydroxy-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butylamino]methyl]imino-1,3-thiazolidin-4-one is CCc1cccc(C)c1N1C(=O)CS/C1=N\C(O)NCCCCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

What is the InChIKey of (2Z)-3-(2-ethyl-6-methylphenyl)-2-[hydroxy-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butylamino]methyl]imino-1,3-thiazolidin-4-one?

The InChIKey is REYSGNPHPVBVEG-NXKIGICWSA-N. The full InChI is InChI=1S/C32H33F3N6O3S/c1-3-23-9-6-7-21(2)28(23)41-27(42)19-45-31(41)38-30(43)36-18-5-4-8-22-10-12-24(13-11-22)29-37-20-40(39-29)25-14-16-26(17-15-25)44-32(33,34)35/h6-7,9-17,20,30,36,43H,3-5,8,18-19H2,1-2H3/b38-31-.

What are the key properties of (2Z)-3-(2-ethyl-6-methylphenyl)-2-[hydroxy-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butylamino]methyl]imino-1,3-thiazolidin-4-one?

(2Z)-3-(2-ethyl-6-methylphenyl)-2-[hydroxy-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butylamino]methyl]imino-1,3-thiazolidin-4-one has a molecular weight of 638.72 g/mol, XLogP of 6.03, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-3-(2-ethyl-6-methylphenyl)-2-[hydroxy-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butylamino]methyl]imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 131991931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).