(1Z)-1-[4-oxo-3-(2-propylphenyl)-1,3-thiazolidin-2-ylidene]-3-[3-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea

C31H29F3N6O3S — CID 90438249

About (1Z)-1-[4-oxo-3-(2-propylphenyl)-1,3-thiazolidin-2-ylidene]-3-[3-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea

(1Z)-1-[4-oxo-3-(2-propylphenyl)-1,3-thiazolidin-2-ylidene]-3-[3-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea (PubChem CID 90438249) has the molecular formula C31H29F3N6O3S and a molecular weight of 622.67 g/mol. Its IUPAC name is (1Z)-1-[4-oxo-3-(2-propylphenyl)-1,3-thiazolidin-2-ylidene]-3-[3-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea.

Molecular Properties

• Compound Name: (1Z)-1-[4-oxo-3-(2-propylphenyl)-1,3-thiazolidin-2-ylidene]-3-[3-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea
• PubChem CID: 90438249
• Molecular Formula: C31H29F3N6O3S
• Molecular Weight: 622.67 g/mol
• Exact Mass: 622.20
• IUPAC Name: (1Z)-1-[4-oxo-3-(2-propylphenyl)-1,3-thiazolidin-2-ylidene]-3-[3-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea
• SMILES: CCCc1ccccc1N1C(=O)CS/C1=N\C(=O)NCCCc1cccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)c1
• InChI: InChI=1S/C31H29F3N6O3S/c1-2-7-22-10-3-4-12-26(22)40-27(41)19-44-30(40)37-29(42)35-17-6-9-21-8-5-11-23(18-21)28-36-20-39(38-28)24-13-15-25(16-14-24)43-31(32,33)34/h3-5,8,10-16,18,20H,2,6-7,9,17,19H2,1H3,(H,35,42)/b37-30-
• InChIKey: NDSHVFFVDNGRAY-ONQIKCEGSA-N
• XLogP: 6.56
• TPSA: 101.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.67
LogP ≤ 5	6.56
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': 'Aliphatic_long_chain', '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-propylphenyl)-1,3-thiazolidin-2-ylidene]-3-[3-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea?

The IUPAC name of (1Z)-1-[4-oxo-3-(2-propylphenyl)-1,3-thiazolidin-2-ylidene]-3-[3-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea (CID 90438249) is (1Z)-1-[4-oxo-3-(2-propylphenyl)-1,3-thiazolidin-2-ylidene]-3-[3-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea.

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

The canonical SMILES for (1Z)-1-[4-oxo-3-(2-propylphenyl)-1,3-thiazolidin-2-ylidene]-3-[3-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea is CCCc1ccccc1N1C(=O)CS/C1=N\C(=O)NCCCc1cccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)c1.

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

The InChIKey is NDSHVFFVDNGRAY-ONQIKCEGSA-N. The full InChI is InChI=1S/C31H29F3N6O3S/c1-2-7-22-10-3-4-12-26(22)40-27(41)19-44-30(40)37-29(42)35-17-6-9-21-8-5-11-23(18-21)28-36-20-39(38-28)24-13-15-25(16-14-24)43-31(32,33)34/h3-5,8,10-16,18,20H,2,6-7,9,17,19H2,1H3,(H,35,42)/b37-30-.

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

(1Z)-1-[4-oxo-3-(2-propylphenyl)-1,3-thiazolidin-2-ylidene]-3-[3-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea has a molecular weight of 622.67 g/mol, XLogP of 6.56, 10 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-propylphenyl)-1,3-thiazolidin-2-ylidene]-3-[3-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea is sourced from PubChem (CID 90438249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).