(2Z)-2-[hydroxy-[2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylamino]methyl]imino-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one

C30H29F3N6O3S — CID 134257155

About (2Z)-2-[hydroxy-[2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylamino]methyl]imino-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one

(2Z)-2-[hydroxy-[2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylamino]methyl]imino-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one (PubChem CID 134257155) has the molecular formula C30H29F3N6O3S and a molecular weight of 610.66 g/mol. Its IUPAC name is (2Z)-2-[hydroxy-[2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylamino]methyl]imino-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2Z)-2-[hydroxy-[2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylamino]methyl]imino-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one
• PubChem CID: 134257155
• Molecular Formula: C30H29F3N6O3S
• Molecular Weight: 610.66 g/mol
• Exact Mass: 610.20
• IUPAC Name: (2Z)-2-[hydroxy-[2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylamino]methyl]imino-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one
• SMILES: CC(C)c1ccccc1N1C(=O)CS/C1=N\C(O)NCCc1cccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)c1
• InChI: InChI=1S/C30H29F3N6O3S/c1-19(2)24-8-3-4-9-25(24)39-26(40)17-43-29(39)36-28(41)34-15-14-20-6-5-7-21(16-20)27-35-18-38(37-27)22-10-12-23(13-11-22)42-30(31,32)33/h3-13,16,18-19,28,34,41H,14-15,17H2,1-2H3/b36-29-
• InChIKey: UEUVNDCNIUWWPU-JTHRFTPNSA-N
• XLogP: 5.50
• 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	5.50
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 (2Z)-2-[hydroxy-[2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylamino]methyl]imino-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one?

The IUPAC name of (2Z)-2-[hydroxy-[2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylamino]methyl]imino-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one (CID 134257155) is (2Z)-2-[hydroxy-[2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylamino]methyl]imino-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one.

What is the SMILES notation for (2Z)-2-[hydroxy-[2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylamino]methyl]imino-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one?

The canonical SMILES for (2Z)-2-[hydroxy-[2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylamino]methyl]imino-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one is CC(C)c1ccccc1N1C(=O)CS/C1=N\C(O)NCCc1cccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)c1.

What is the InChIKey of (2Z)-2-[hydroxy-[2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylamino]methyl]imino-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one?

The InChIKey is UEUVNDCNIUWWPU-JTHRFTPNSA-N. The full InChI is InChI=1S/C30H29F3N6O3S/c1-19(2)24-8-3-4-9-25(24)39-26(40)17-43-29(39)36-28(41)34-15-14-20-6-5-7-21(16-20)27-35-18-38(37-27)22-10-12-23(13-11-22)42-30(31,32)33/h3-13,16,18-19,28,34,41H,14-15,17H2,1-2H3/b36-29-.

What are the key properties of (2Z)-2-[hydroxy-[2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylamino]methyl]imino-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one?

(2Z)-2-[hydroxy-[2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylamino]methyl]imino-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one has a molecular weight of 610.66 g/mol, XLogP of 5.50, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[hydroxy-[2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylamino]methyl]imino-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 134257155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).