(1Z)-1-[3-(2,5-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea

C31H29F3N6O3S — CID 90442870

About (1Z)-1-[3-(2,5-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea

(1Z)-1-[3-(2,5-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea (PubChem CID 90442870) has the molecular formula C31H29F3N6O3S and a molecular weight of 622.67 g/mol. Its IUPAC name is (1Z)-1-[3-(2,5-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea.

Molecular Properties

• Compound Name: (1Z)-1-[3-(2,5-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea
• PubChem CID: 90442870
• Molecular Formula: C31H29F3N6O3S
• Molecular Weight: 622.67 g/mol
• Exact Mass: 622.20
• IUPAC Name: (1Z)-1-[3-(2,5-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea
• SMILES: Cc1ccc(C)c(N2C(=O)CS/C2=N\C(=O)NCCCCc2cccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)c2)c1
• InChI: InChI=1S/C31H29F3N6O3S/c1-20-9-10-21(2)26(16-20)40-27(41)18-44-30(40)37-29(42)35-15-4-3-6-22-7-5-8-23(17-22)28-36-19-39(38-28)24-11-13-25(14-12-24)43-31(32,33)34/h5,7-14,16-17,19H,3-4,6,15,18H2,1-2H3,(H,35,42)/b37-30-
• InChIKey: YRYYVZNQRSFSGD-ONQIKCEGSA-N
• XLogP: 6.62
• TPSA: 101.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.67
LogP ≤ 5	6.62
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-[3-(2,5-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea?

The IUPAC name of (1Z)-1-[3-(2,5-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea (CID 90442870) is (1Z)-1-[3-(2,5-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea.

What is the SMILES notation for (1Z)-1-[3-(2,5-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea?

The canonical SMILES for (1Z)-1-[3-(2,5-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea is Cc1ccc(C)c(N2C(=O)CS/C2=N\C(=O)NCCCCc2cccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)c2)c1.

What is the InChIKey of (1Z)-1-[3-(2,5-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea?

The InChIKey is YRYYVZNQRSFSGD-ONQIKCEGSA-N. The full InChI is InChI=1S/C31H29F3N6O3S/c1-20-9-10-21(2)26(16-20)40-27(41)18-44-30(40)37-29(42)35-15-4-3-6-22-7-5-8-23(17-22)28-36-19-39(38-28)24-11-13-25(14-12-24)43-31(32,33)34/h5,7-14,16-17,19H,3-4,6,15,18H2,1-2H3,(H,35,42)/b37-30-.

What are the key properties of (1Z)-1-[3-(2,5-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea?

(1Z)-1-[3-(2,5-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea has a molecular weight of 622.67 g/mol, XLogP of 6.62, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-1-[3-(2,5-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea is sourced from PubChem (CID 90442870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).