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

C32H33F3N6O3S — CID 123439254

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

2-[hydroxy-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-ylamino]methyl]imino-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-4-one (PubChem CID 123439254) has the molecular formula C32H33F3N6O3S and a molecular weight of 638.72 g/mol. Its IUPAC name is 2-[hydroxy-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-ylamino]methyl]imino-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-[hydroxy-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-ylamino]methyl]imino-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-4-one
• PubChem CID: 123439254
• Molecular Formula: C32H33F3N6O3S
• Molecular Weight: 638.72 g/mol
• Exact Mass: 638.23
• IUPAC Name: 2-[hydroxy-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-ylamino]methyl]imino-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(C(C)C)c(N2C(=O)CSC2=NC(O)NC(C)Cc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1
• InChI: InChI=1S/C32H33F3N6O3S/c1-19(2)26-14-5-20(3)15-27(26)41-28(42)17-45-31(41)38-30(43)37-21(4)16-22-6-8-23(9-7-22)29-36-18-40(39-29)24-10-12-25(13-11-24)44-32(33,34)35/h5-15,18-19,21,30,37,43H,16-17H2,1-4H3
• InChIKey: ZIJVWJYZSRXSSB-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 104.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.72
LogP ≤ 5	6.20
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-[hydroxy-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-ylamino]methyl]imino-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-4-one?

The IUPAC name of 2-[hydroxy-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-ylamino]methyl]imino-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-4-one (CID 123439254) is 2-[hydroxy-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-ylamino]methyl]imino-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-4-one.

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

The canonical SMILES for 2-[hydroxy-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-ylamino]methyl]imino-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-4-one is Cc1ccc(C(C)C)c(N2C(=O)CSC2=NC(O)NC(C)Cc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1.

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

The InChIKey is ZIJVWJYZSRXSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N6O3S/c1-19(2)26-14-5-20(3)15-27(26)41-28(42)17-45-31(41)38-30(43)37-21(4)16-22-6-8-23(9-7-22)29-36-18-40(39-29)24-10-12-25(13-11-24)44-32(33,34)35/h5-15,18-19,21,30,37,43H,16-17H2,1-4H3.

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

2-[hydroxy-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-ylamino]methyl]imino-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-4-one has a molecular weight of 638.72 g/mol, XLogP of 6.20, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-ylamino]methyl]imino-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 123439254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).