1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]thiourea

C33H33F3N6O3S2 — CID 171925457

About 1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]thiourea

1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]thiourea (PubChem CID 171925457) has the molecular formula C33H33F3N6O3S2 and a molecular weight of 682.79 g/mol. Its IUPAC name is 1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]thiourea.

Molecular Properties

• Compound Name: 1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]thiourea
• PubChem CID: 171925457
• Molecular Formula: C33H33F3N6O3S2
• Molecular Weight: 682.79 g/mol
• Exact Mass: 682.20
• IUPAC Name: 1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]thiourea
• SMILES: COc1ccc(C(C)C)c(N2C(=O)CSC2=NC(=S)NCCCCc2cccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)c2)c1
• InChI: InChI=1S/C33H33F3N6O3S2/c1-21(2)27-15-14-26(44-3)18-28(27)42-29(43)19-47-32(42)39-31(46)37-16-5-4-7-22-8-6-9-23(17-22)30-38-20-41(40-30)24-10-12-25(13-11-24)45-33(34,35)36/h6,8-15,17-18,20-21H,4-5,7,16,19H2,1-3H3,(H,37,46)
• InChIKey: BMWMPQFBEXPAGH-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 93.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.79
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]thiourea?

The IUPAC name of 1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]thiourea (CID 171925457) is 1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]thiourea.

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

The canonical SMILES for 1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]thiourea is COc1ccc(C(C)C)c(N2C(=O)CSC2=NC(=S)NCCCCc2cccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)c2)c1.

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

The InChIKey is BMWMPQFBEXPAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N6O3S2/c1-21(2)27-15-14-26(44-3)18-28(27)42-29(43)19-47-32(42)39-31(46)37-16-5-4-7-22-8-6-9-23(17-22)30-38-20-41(40-30)24-10-12-25(13-11-24)45-33(34,35)36/h6,8-15,17-18,20-21H,4-5,7,16,19H2,1-3H3,(H,37,46).

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

1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]thiourea has a molecular weight of 682.79 g/mol, XLogP of 7.30, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]thiourea is sourced from PubChem (CID 171925457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).