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

C34H35F3N6O3S — CID 90439258

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

(1Z)-1-[3-(4-methoxy-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopentyl]urea (PubChem CID 90439258) has the molecular formula C34H35F3N6O3S and a molecular weight of 664.75 g/mol. Its IUPAC name is (1Z)-1-[3-(4-methoxy-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopentyl]urea.

Molecular Properties

• Compound Name: (1Z)-1-[3-(4-methoxy-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopentyl]urea
• PubChem CID: 90439258
• Molecular Formula: C34H35F3N6O3S
• Molecular Weight: 664.75 g/mol
• Exact Mass: 664.24
• IUPAC Name: (1Z)-1-[3-(4-methoxy-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopentyl]urea
• SMILES: COc1ccc(N2CCS/C2=N\C(=O)NC2CCCC2c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c(C(C)C)c1
• InChI: InChI=1S/C34H35F3N6O3S/c1-21(2)28-19-26(45-3)15-16-30(28)42-17-18-47-33(42)40-32(44)39-29-6-4-5-27(29)22-7-9-23(10-8-22)31-38-20-43(41-31)24-11-13-25(14-12-24)46-34(35,36)37/h7-16,19-21,27,29H,4-6,17-18H2,1-3H3,(H,39,44)/b40-33-
• InChIKey: COEGUIUCLWHBCI-WORPLNTISA-N
• XLogP: 7.92
• TPSA: 93.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.75
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[3-(4-methoxy-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopentyl]urea?

The IUPAC name of (1Z)-1-[3-(4-methoxy-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopentyl]urea (CID 90439258) is (1Z)-1-[3-(4-methoxy-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopentyl]urea.

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

The canonical SMILES for (1Z)-1-[3-(4-methoxy-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopentyl]urea is COc1ccc(N2CCS/C2=N\C(=O)NC2CCCC2c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c(C(C)C)c1.

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

The InChIKey is COEGUIUCLWHBCI-WORPLNTISA-N. The full InChI is InChI=1S/C34H35F3N6O3S/c1-21(2)28-19-26(45-3)15-16-30(28)42-17-18-47-33(42)40-32(44)39-29-6-4-5-27(29)22-7-9-23(10-8-22)31-38-20-43(41-31)24-11-13-25(14-12-24)46-34(35,36)37/h7-16,19-21,27,29H,4-6,17-18H2,1-3H3,(H,39,44)/b40-33-.

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

(1Z)-1-[3-(4-methoxy-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopentyl]urea has a molecular weight of 664.75 g/mol, XLogP of 7.92, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-1-[3-(4-methoxy-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopentyl]urea is sourced from PubChem (CID 90439258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).