1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-3-methyl-5-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pent-4-enyl]thiourea

C35H35F3N6O2S2 — CID 154035856

About 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-3-methyl-5-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pent-4-enyl]thiourea

1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-3-methyl-5-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pent-4-enyl]thiourea (PubChem CID 154035856) has the molecular formula C35H35F3N6O2S2 and a molecular weight of 692.83 g/mol. Its IUPAC name is 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-3-methyl-5-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pent-4-enyl]thiourea.

Molecular Properties

• Compound Name: 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-3-methyl-5-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pent-4-enyl]thiourea
• PubChem CID: 154035856
• Molecular Formula: C35H35F3N6O2S2
• Molecular Weight: 692.83 g/mol
• Exact Mass: 692.22
• IUPAC Name: 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-3-methyl-5-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pent-4-enyl]thiourea
• SMILES: Cc1ccc(C(C)C)c(N2C(=O)CSC2=NC(=S)NCCC(C)/C=C/c2cccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)c2)c1
• InChI: InChI=1S/C35H35F3N6O2S2/c1-22(2)29-15-9-24(4)18-30(29)44-31(45)20-48-34(44)41-33(47)39-17-16-23(3)8-10-25-6-5-7-26(19-25)32-40-21-43(42-32)27-11-13-28(14-12-27)46-35(36,37)38/h5-15,18-19,21-23H,16-17,20H2,1-4H3,(H,39,47)/b10-8+,41-34?
• InChIKey: CFPQUFFILCPQFX-DBGWFMBTSA-N
• XLogP: 8.31
• TPSA: 84.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.83
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-3-methyl-5-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pent-4-enyl]thiourea?

The IUPAC name of 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-3-methyl-5-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pent-4-enyl]thiourea (CID 154035856) is 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-3-methyl-5-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pent-4-enyl]thiourea.

What is the SMILES notation for 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-3-methyl-5-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pent-4-enyl]thiourea?

The canonical SMILES for 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-3-methyl-5-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pent-4-enyl]thiourea is Cc1ccc(C(C)C)c(N2C(=O)CSC2=NC(=S)NCCC(C)/C=C/c2cccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)c2)c1.

What is the InChIKey of 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-3-methyl-5-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pent-4-enyl]thiourea?

The InChIKey is CFPQUFFILCPQFX-DBGWFMBTSA-N. The full InChI is InChI=1S/C35H35F3N6O2S2/c1-22(2)29-15-9-24(4)18-30(29)44-31(45)20-48-34(44)41-33(47)39-17-16-23(3)8-10-25-6-5-7-26(19-25)32-40-21-43(42-32)27-11-13-28(14-12-27)46-35(36,37)38/h5-15,18-19,21-23H,16-17,20H2,1-4H3,(H,39,47)/b10-8+,41-34?.

What are the key properties of 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-3-methyl-5-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pent-4-enyl]thiourea?

1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-3-methyl-5-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pent-4-enyl]thiourea has a molecular weight of 692.83 g/mol, XLogP of 8.31, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-3-methyl-5-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pent-4-enyl]thiourea is sourced from PubChem (CID 154035856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).