(3E)-1-[2,2-dimethyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]-3-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]urea

C34H37F3N6O2S — CID 90439513

About (3E)-1-[2,2-dimethyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]-3-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]urea

(3E)-1-[2,2-dimethyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]-3-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]urea (PubChem CID 90439513) has the molecular formula C34H37F3N6O2S and a molecular weight of 650.77 g/mol. Its IUPAC name is (3E)-1-[2,2-dimethyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]-3-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]urea.

Molecular Properties

• Compound Name: (3E)-1-[2,2-dimethyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]-3-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]urea
• PubChem CID: 90439513
• Molecular Formula: C34H37F3N6O2S
• Molecular Weight: 650.77 g/mol
• Exact Mass: 650.27
• IUPAC Name: (3E)-1-[2,2-dimethyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]-3-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]urea
• SMILES: Cc1cccc(N2CCS/C2=N/C(=O)NCC(C)(C)Cc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1C(C)C
• InChI: InChI=1S/C34H37F3N6O2S/c1-22(2)29-23(3)7-6-8-28(29)42-17-18-46-32(42)40-31(44)38-20-33(4,5)19-24-9-11-25(12-10-24)30-39-21-43(41-30)26-13-15-27(16-14-26)45-34(35,36)37/h6-16,21-22H,17-20H2,1-5H3,(H,38,44)/b40-32+
• InChIKey: NSYMYQBCOYJGJX-GGPBTZDJSA-N
• XLogP: 8.15
• TPSA: 84.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.77
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E)-1-[2,2-dimethyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]-3-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]urea?

The IUPAC name of (3E)-1-[2,2-dimethyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]-3-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]urea (CID 90439513) is (3E)-1-[2,2-dimethyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]-3-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]urea.

What is the SMILES notation for (3E)-1-[2,2-dimethyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]-3-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]urea?

The canonical SMILES for (3E)-1-[2,2-dimethyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]-3-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]urea is Cc1cccc(N2CCS/C2=N/C(=O)NCC(C)(C)Cc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1C(C)C.

What is the InChIKey of (3E)-1-[2,2-dimethyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]-3-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]urea?

The InChIKey is NSYMYQBCOYJGJX-GGPBTZDJSA-N. The full InChI is InChI=1S/C34H37F3N6O2S/c1-22(2)29-23(3)7-6-8-28(29)42-17-18-46-32(42)40-31(44)38-20-33(4,5)19-24-9-11-25(12-10-24)30-39-21-43(41-30)26-13-15-27(16-14-26)45-34(35,36)37/h6-16,21-22H,17-20H2,1-5H3,(H,38,44)/b40-32+.

What are the key properties of (3E)-1-[2,2-dimethyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]-3-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]urea?

(3E)-1-[2,2-dimethyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]-3-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]urea has a molecular weight of 650.77 g/mol, XLogP of 8.15, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-1-[2,2-dimethyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]-3-[3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]urea is sourced from PubChem (CID 90439513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).