(1E)-1-[3-(5-methyl-2-propan-2-ylphenyl)-2-oxo-1,3-thiazolidin-4-ylidene]-3-[2-[3-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea

C31H29F3N6O2S — CID 129289634

About (1E)-1-[3-(5-methyl-2-propan-2-ylphenyl)-2-oxo-1,3-thiazolidin-4-ylidene]-3-[2-[3-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea

(1E)-1-[3-(5-methyl-2-propan-2-ylphenyl)-2-oxo-1,3-thiazolidin-4-ylidene]-3-[2-[3-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea (PubChem CID 129289634) has the molecular formula C31H29F3N6O2S and a molecular weight of 606.67 g/mol. Its IUPAC name is (1E)-1-[3-(5-methyl-2-propan-2-ylphenyl)-2-oxo-1,3-thiazolidin-4-ylidene]-3-[2-[3-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea.

Molecular Properties

• Compound Name: (1E)-1-[3-(5-methyl-2-propan-2-ylphenyl)-2-oxo-1,3-thiazolidin-4-ylidene]-3-[2-[3-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea
• PubChem CID: 129289634
• Molecular Formula: C31H29F3N6O2S
• Molecular Weight: 606.67 g/mol
• Exact Mass: 606.20
• IUPAC Name: (1E)-1-[3-(5-methyl-2-propan-2-ylphenyl)-2-oxo-1,3-thiazolidin-4-ylidene]-3-[2-[3-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea
• SMILES: Cc1ccc(C(C)C)c(N2C(=O)SC/C2=N\C(=O)NCCc2cccc(-c3ncn(-c4ccc(C(F)(F)F)cc4)n3)c2)c1
• InChI: InChI=1S/C31H29F3N6O2S/c1-19(2)25-12-7-20(3)15-26(25)40-27(17-43-30(40)42)37-29(41)35-14-13-21-5-4-6-22(16-21)28-36-18-39(38-28)24-10-8-23(9-11-24)31(32,33)34/h4-12,15-16,18-19H,13-14,17H2,1-3H3,(H,35,41)/b37-27+
• InChIKey: HYDXZFOQNGIZGC-NXEFEZKASA-N
• XLogP: 7.41
• TPSA: 92.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.67
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1E)-1-[3-(5-methyl-2-propan-2-ylphenyl)-2-oxo-1,3-thiazolidin-4-ylidene]-3-[2-[3-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea?

The IUPAC name of (1E)-1-[3-(5-methyl-2-propan-2-ylphenyl)-2-oxo-1,3-thiazolidin-4-ylidene]-3-[2-[3-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea (CID 129289634) is (1E)-1-[3-(5-methyl-2-propan-2-ylphenyl)-2-oxo-1,3-thiazolidin-4-ylidene]-3-[2-[3-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea.

What is the SMILES notation for (1E)-1-[3-(5-methyl-2-propan-2-ylphenyl)-2-oxo-1,3-thiazolidin-4-ylidene]-3-[2-[3-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea?

The canonical SMILES for (1E)-1-[3-(5-methyl-2-propan-2-ylphenyl)-2-oxo-1,3-thiazolidin-4-ylidene]-3-[2-[3-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea is Cc1ccc(C(C)C)c(N2C(=O)SC/C2=N\C(=O)NCCc2cccc(-c3ncn(-c4ccc(C(F)(F)F)cc4)n3)c2)c1.

What is the InChIKey of (1E)-1-[3-(5-methyl-2-propan-2-ylphenyl)-2-oxo-1,3-thiazolidin-4-ylidene]-3-[2-[3-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea?

The InChIKey is HYDXZFOQNGIZGC-NXEFEZKASA-N. The full InChI is InChI=1S/C31H29F3N6O2S/c1-19(2)25-12-7-20(3)15-26(25)40-27(17-43-30(40)42)37-29(41)35-14-13-21-5-4-6-22(16-21)28-36-18-39(38-28)24-10-8-23(9-11-24)31(32,33)34/h4-12,15-16,18-19H,13-14,17H2,1-3H3,(H,35,41)/b37-27+.

What are the key properties of (1E)-1-[3-(5-methyl-2-propan-2-ylphenyl)-2-oxo-1,3-thiazolidin-4-ylidene]-3-[2-[3-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea?

(1E)-1-[3-(5-methyl-2-propan-2-ylphenyl)-2-oxo-1,3-thiazolidin-4-ylidene]-3-[2-[3-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea has a molecular weight of 606.67 g/mol, XLogP of 7.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1E)-1-[3-(5-methyl-2-propan-2-ylphenyl)-2-oxo-1,3-thiazolidin-4-ylidene]-3-[2-[3-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea is sourced from PubChem (CID 129289634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).