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

C32H32ClF3N6O2S — CID 129294777

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

(1Z)-1-[3-(5-chloro-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[4-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea (PubChem CID 129294777) has the molecular formula C32H32ClF3N6O2S and a molecular weight of 657.16 g/mol. Its IUPAC name is (1Z)-1-[3-(5-chloro-2-propan-2-ylphenyl)-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-(5-chloro-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[4-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea
• PubChem CID: 129294777
• Molecular Formula: C32H32ClF3N6O2S
• Molecular Weight: 657.16 g/mol
• Exact Mass: 656.19
• IUPAC Name: (1Z)-1-[3-(5-chloro-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[4-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea
• SMILES: CC(C)c1ccc(Cl)cc1N1CCS/C1=N\C(=O)NCCCCc1cccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)c1
• InChI: InChI=1S/C32H32ClF3N6O2S/c1-21(2)27-14-9-24(33)19-28(27)41-16-17-45-31(41)39-30(43)37-15-4-3-6-22-7-5-8-23(18-22)29-38-20-42(40-29)25-10-12-26(13-11-25)44-32(34,35)36/h5,7-14,18-21H,3-4,6,15-17H2,1-2H3,(H,37,43)/b39-31-
• InChIKey: UCVPGNQSWGGOIX-RZLPTWENSA-N
• XLogP: 8.25
• TPSA: 84.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.16
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-(5-chloro-2-propan-2-ylphenyl)-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-(5-chloro-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[4-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea (CID 129294777) is (1Z)-1-[3-(5-chloro-2-propan-2-ylphenyl)-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-(5-chloro-2-propan-2-ylphenyl)-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-(5-chloro-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[4-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea is CC(C)c1ccc(Cl)cc1N1CCS/C1=N\C(=O)NCCCCc1cccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)c1.

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

The InChIKey is UCVPGNQSWGGOIX-RZLPTWENSA-N. The full InChI is InChI=1S/C32H32ClF3N6O2S/c1-21(2)27-14-9-24(33)19-28(27)41-16-17-45-31(41)39-30(43)37-15-4-3-6-22-7-5-8-23(18-22)29-38-20-42(40-29)25-10-12-26(13-11-25)44-32(34,35)36/h5,7-14,18-21H,3-4,6,15-17H2,1-2H3,(H,37,43)/b39-31-.

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

(1Z)-1-[3-(5-chloro-2-propan-2-ylphenyl)-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 657.16 g/mol, XLogP of 8.25, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-1-[3-(5-chloro-2-propan-2-ylphenyl)-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 129294777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).