(1E)-1-[3-(2-butan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea

C29H25F3N6O3S — CID 89391756

About (1E)-1-[3-(2-butan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea

(1E)-1-[3-(2-butan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea (PubChem CID 89391756) has the molecular formula C29H25F3N6O3S and a molecular weight of 594.62 g/mol. Its IUPAC name is (1E)-1-[3-(2-butan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea.

Molecular Properties

• Compound Name: (1E)-1-[3-(2-butan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
• PubChem CID: 89391756
• Molecular Formula: C29H25F3N6O3S
• Molecular Weight: 594.62 g/mol
• Exact Mass: 594.17
• IUPAC Name: (1E)-1-[3-(2-butan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
• SMILES: CCC(C)c1ccccc1N1C(=O)CS/C1=N/C(=O)Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C29H25F3N6O3S/c1-3-18(2)23-6-4-5-7-24(23)38-25(39)16-42-28(38)35-27(40)34-20-10-8-19(9-11-20)26-33-17-37(36-26)21-12-14-22(15-13-21)41-29(30,31)32/h4-15,17-18H,3,16H2,1-2H3,(H,34,40)/b35-28+
• InChIKey: GZSBWUNCYBHRED-AWQADKOQSA-N
• XLogP: 7.01
• TPSA: 101.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.62
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'rhod_sat_C(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (1E)-1-[3-(2-butan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea (CID 89391756) is (1E)-1-[3-(2-butan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea.

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

The canonical SMILES for (1E)-1-[3-(2-butan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea is CCC(C)c1ccccc1N1C(=O)CS/C1=N/C(=O)Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

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

The InChIKey is GZSBWUNCYBHRED-AWQADKOQSA-N. The full InChI is InChI=1S/C29H25F3N6O3S/c1-3-18(2)23-6-4-5-7-24(23)38-25(39)16-42-28(38)35-27(40)34-20-10-8-19(9-11-20)26-33-17-37(36-26)21-12-14-22(15-13-21)41-29(30,31)32/h4-15,17-18H,3,16H2,1-2H3,(H,34,40)/b35-28+.

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

(1E)-1-[3-(2-butan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea has a molecular weight of 594.62 g/mol, XLogP of 7.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1E)-1-[3-(2-butan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea is sourced from PubChem (CID 89391756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).