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

C32H29F3N6O3S — CID 90438289

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

(1Z)-1-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[(E)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-2-en-2-yl]urea (PubChem CID 90438289) has the molecular formula C32H29F3N6O3S and a molecular weight of 634.68 g/mol. Its IUPAC name is (1Z)-1-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[(E)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-2-en-2-yl]urea.

Molecular Properties

• Compound Name: (1Z)-1-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[(E)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-2-en-2-yl]urea
• PubChem CID: 90438289
• Molecular Formula: C32H29F3N6O3S
• Molecular Weight: 634.68 g/mol
• Exact Mass: 634.20
• IUPAC Name: (1Z)-1-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[(E)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-2-en-2-yl]urea
• SMILES: C/C(NC(=O)/N=C1\SCC(=O)N1c1ccccc1C(C)C)=C(/C)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C32H29F3N6O3S/c1-19(2)26-7-5-6-8-27(26)41-28(42)17-45-31(41)38-30(43)37-21(4)20(3)22-9-11-23(12-10-22)29-36-18-40(39-29)24-13-15-25(16-14-24)44-32(33,34)35/h5-16,18-19H,17H2,1-4H3,(H,37,43)/b21-20+,38-31-
• InChIKey: PLOWIVSENCVHNM-DGWALLRLSA-N
• XLogP: 7.55
• TPSA: 101.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.68
LogP ≤ 5	7.55
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 (1Z)-1-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[(E)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-2-en-2-yl]urea?

The IUPAC name of (1Z)-1-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[(E)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-2-en-2-yl]urea (CID 90438289) is (1Z)-1-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[(E)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-2-en-2-yl]urea.

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

The canonical SMILES for (1Z)-1-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[(E)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-2-en-2-yl]urea is C/C(NC(=O)/N=C1\SCC(=O)N1c1ccccc1C(C)C)=C(/C)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

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

The InChIKey is PLOWIVSENCVHNM-DGWALLRLSA-N. The full InChI is InChI=1S/C32H29F3N6O3S/c1-19(2)26-7-5-6-8-27(26)41-28(42)17-45-31(41)38-30(43)37-21(4)20(3)22-9-11-23(12-10-22)29-36-18-40(39-29)24-13-15-25(16-14-24)44-32(33,34)35/h5-16,18-19H,17H2,1-4H3,(H,37,43)/b21-20+,38-31-.

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

(1Z)-1-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[(E)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-2-en-2-yl]urea has a molecular weight of 634.68 g/mol, XLogP of 7.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-1-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[(E)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-2-en-2-yl]urea is sourced from PubChem (CID 90438289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).