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

C34H33F3N6O3S — CID 163878701

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

1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(Z)-3-methyl-4-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-3-en-2-yl]urea (PubChem CID 163878701) has the molecular formula C34H33F3N6O3S and a molecular weight of 662.74 g/mol. Its IUPAC name is 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(Z)-3-methyl-4-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-3-en-2-yl]urea.

Molecular Properties

• Compound Name: 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(Z)-3-methyl-4-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-3-en-2-yl]urea
• PubChem CID: 163878701
• Molecular Formula: C34H33F3N6O3S
• Molecular Weight: 662.74 g/mol
• Exact Mass: 662.23
• IUPAC Name: 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(Z)-3-methyl-4-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-3-en-2-yl]urea
• SMILES: C/C(=C/c1cccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)c1)C(C)NC(=O)N=C1SCC(=O)N1c1cc(C)ccc1C(C)C
• InChI: InChI=1S/C34H33F3N6O3S/c1-20(2)28-14-9-21(3)15-29(28)43-30(44)18-47-33(43)40-32(45)39-23(5)22(4)16-24-7-6-8-25(17-24)31-38-19-42(41-31)26-10-12-27(13-11-26)46-34(35,36)37/h6-17,19-20,23H,18H2,1-5H3,(H,39,45)/b22-16-,40-33?
• InChIKey: PRFGCQJSIRHNAT-IEWIHWNMSA-N
• XLogP: 7.90
• TPSA: 101.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.74
LogP ≤ 5	7.90
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 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(Z)-3-methyl-4-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-3-en-2-yl]urea?

The IUPAC name of 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(Z)-3-methyl-4-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-3-en-2-yl]urea (CID 163878701) is 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(Z)-3-methyl-4-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-3-en-2-yl]urea.

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

The canonical SMILES for 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(Z)-3-methyl-4-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-3-en-2-yl]urea is C/C(=C/c1cccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)c1)C(C)NC(=O)N=C1SCC(=O)N1c1cc(C)ccc1C(C)C.

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

The InChIKey is PRFGCQJSIRHNAT-IEWIHWNMSA-N. The full InChI is InChI=1S/C34H33F3N6O3S/c1-20(2)28-14-9-21(3)15-29(28)43-30(44)18-47-33(43)40-32(45)39-23(5)22(4)16-24-7-6-8-25(17-24)31-38-19-42(41-31)26-10-12-27(13-11-26)46-34(35,36)37/h6-17,19-20,23H,18H2,1-5H3,(H,39,45)/b22-16-,40-33?.

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

1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(Z)-3-methyl-4-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-3-en-2-yl]urea has a molecular weight of 662.74 g/mol, XLogP of 7.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(Z)-3-methyl-4-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-3-en-2-yl]urea is sourced from PubChem (CID 163878701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).