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

C33H33F3N6O2S — CID 129289653

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

(1Z)-1-[4-methylidene-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea (PubChem CID 129289653) has the molecular formula C33H33F3N6O2S and a molecular weight of 634.73 g/mol. Its IUPAC name is (1Z)-1-[4-methylidene-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea.

Molecular Properties

• Compound Name: (1Z)-1-[4-methylidene-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea
• PubChem CID: 129289653
• Molecular Formula: C33H33F3N6O2S
• Molecular Weight: 634.73 g/mol
• Exact Mass: 634.23
• IUPAC Name: (1Z)-1-[4-methylidene-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea
• SMILES: C=C1CS/C(=N\C(=O)NCC(CC)c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)N1c1ccccc1C(C)C
• InChI: InChI=1S/C33H33F3N6O2S/c1-5-23(18-37-31(43)39-32-42(22(4)19-45-32)29-9-7-6-8-28(29)21(2)3)24-10-12-25(13-11-24)30-38-20-41(40-30)26-14-16-27(17-15-26)44-33(34,35)36/h6-17,20-21,23H,4-5,18-19H2,1-3H3,(H,37,43)/b39-32-
• InChIKey: JQIBXNGCVXPEMP-IJGATTDUSA-N
• XLogP: 8.28
• TPSA: 84.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.73
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1Z)-1-[4-methylidene-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea (CID 129289653) is (1Z)-1-[4-methylidene-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea.

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

The canonical SMILES for (1Z)-1-[4-methylidene-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea is C=C1CS/C(=N\C(=O)NCC(CC)c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)N1c1ccccc1C(C)C.

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

The InChIKey is JQIBXNGCVXPEMP-IJGATTDUSA-N. The full InChI is InChI=1S/C33H33F3N6O2S/c1-5-23(18-37-31(43)39-32-42(22(4)19-45-32)29-9-7-6-8-28(29)21(2)3)24-10-12-25(13-11-24)30-38-20-41(40-30)26-14-16-27(17-15-26)44-33(34,35)36/h6-17,20-21,23H,4-5,18-19H2,1-3H3,(H,37,43)/b39-32-.

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

(1Z)-1-[4-methylidene-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea has a molecular weight of 634.73 g/mol, XLogP of 8.28, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-1-[4-methylidene-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea is sourced from PubChem (CID 129289653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).