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

C30H26F3N7O3S — CID 126643765

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

(1Z)-1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[(E)-2-[1-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethenyl]phenyl]urea (PubChem CID 126643765) has the molecular formula C30H26F3N7O3S and a molecular weight of 621.65 g/mol. Its IUPAC name is (1Z)-1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[(E)-2-[1-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethenyl]phenyl]urea.

Molecular Properties

• Compound Name: (1Z)-1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[(E)-2-[1-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethenyl]phenyl]urea
• PubChem CID: 126643765
• Molecular Formula: C30H26F3N7O3S
• Molecular Weight: 621.65 g/mol
• Exact Mass: 621.18
• IUPAC Name: (1Z)-1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[(E)-2-[1-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethenyl]phenyl]urea
• SMILES: Cc1ccc(C(C)C)c(N2C(=O)CS/C2=N\C(=O)Nc2ccc(/C=C/c3ncn(-c4ccc(OC(F)(F)F)cn4)n3)cc2)c1
• InChI: InChI=1S/C30H26F3N7O3S/c1-18(2)23-11-4-19(3)14-24(23)40-27(41)16-44-29(40)37-28(42)36-21-8-5-20(6-9-21)7-12-25-35-17-39(38-25)26-13-10-22(15-34-26)43-30(31,32)33/h4-15,17-18H,16H2,1-3H3,(H,36,42)/b12-7+,37-29-
• InChIKey: TUSHEQPLSZIYSQ-FGNYZNCYSA-N
• XLogP: 6.83
• TPSA: 114.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.65
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 (1Z)-1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[(E)-2-[1-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethenyl]phenyl]urea?

The IUPAC name of (1Z)-1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[(E)-2-[1-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethenyl]phenyl]urea (CID 126643765) is (1Z)-1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[(E)-2-[1-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethenyl]phenyl]urea.

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

The canonical SMILES for (1Z)-1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[(E)-2-[1-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethenyl]phenyl]urea is Cc1ccc(C(C)C)c(N2C(=O)CS/C2=N\C(=O)Nc2ccc(/C=C/c3ncn(-c4ccc(OC(F)(F)F)cn4)n3)cc2)c1.

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

The InChIKey is TUSHEQPLSZIYSQ-FGNYZNCYSA-N. The full InChI is InChI=1S/C30H26F3N7O3S/c1-18(2)23-11-4-19(3)14-24(23)40-27(41)16-44-29(40)37-28(42)36-21-8-5-20(6-9-21)7-12-25-35-17-39(38-25)26-13-10-22(15-34-26)43-30(31,32)33/h4-15,17-18H,16H2,1-3H3,(H,36,42)/b12-7+,37-29-.

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

(1Z)-1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[(E)-2-[1-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethenyl]phenyl]urea has a molecular weight of 621.65 g/mol, XLogP of 6.83, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[(E)-2-[1-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethenyl]phenyl]urea is sourced from PubChem (CID 126643765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).