(1Z)-1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[3-methyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea

C34H37F3N6O2S — CID 90438449

About (1Z)-1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[3-methyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea

(1Z)-1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[3-methyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea (PubChem CID 90438449) has the molecular formula C34H37F3N6O2S and a molecular weight of 650.77 g/mol. Its IUPAC name is (1Z)-1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[3-methyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea.

Molecular Properties

• Compound Name: (1Z)-1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[3-methyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea
• PubChem CID: 90438449
• Molecular Formula: C34H37F3N6O2S
• Molecular Weight: 650.77 g/mol
• Exact Mass: 650.27
• IUPAC Name: (1Z)-1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[3-methyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea
• SMILES: Cc1ccc(C(C)C)c(N2CCS/C2=N\C(=O)NCCC(C)Cc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1
• InChI: InChI=1S/C34H37F3N6O2S/c1-22(2)29-14-5-23(3)20-30(29)42-17-18-46-33(42)40-32(44)38-16-15-24(4)19-25-6-8-26(9-7-25)31-39-21-43(41-31)27-10-12-28(13-11-27)45-34(35,36)37/h5-14,20-22,24H,15-19H2,1-4H3,(H,38,44)/b40-33-
• InChIKey: BDDKYZAEBXJHBC-WORPLNTISA-N
• XLogP: 8.15
• TPSA: 84.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• 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 (1Z)-1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[3-methyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea?

The IUPAC name of (1Z)-1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[3-methyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea (CID 90438449) is (1Z)-1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[3-methyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea.

What is the SMILES notation for (1Z)-1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[3-methyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea?

The canonical SMILES for (1Z)-1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[3-methyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea is Cc1ccc(C(C)C)c(N2CCS/C2=N\C(=O)NCCC(C)Cc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1.

What is the InChIKey of (1Z)-1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[3-methyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea?

The InChIKey is BDDKYZAEBXJHBC-WORPLNTISA-N. The full InChI is InChI=1S/C34H37F3N6O2S/c1-22(2)29-14-5-23(3)20-30(29)42-17-18-46-33(42)40-32(44)38-16-15-24(4)19-25-6-8-26(9-7-25)31-39-21-43(41-31)27-10-12-28(13-11-27)45-34(35,36)37/h5-14,20-22,24H,15-19H2,1-4H3,(H,38,44)/b40-33-.

What are the key properties of (1Z)-1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[3-methyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea?

(1Z)-1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[3-methyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea has a molecular weight of 650.77 g/mol, XLogP of 8.15, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-1-[3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[3-methyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea is sourced from PubChem (CID 90438449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).