(1Z)-1-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea

C33H33F3N6O2S — CID 90438498

About (1Z)-1-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea

(1Z)-1-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea (PubChem CID 90438498) has the molecular formula C33H33F3N6O2S and a molecular weight of 634.73 g/mol. Its IUPAC name is (1Z)-1-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea.

Molecular Properties

• Compound Name: (1Z)-1-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea
• PubChem CID: 90438498
• Molecular Formula: C33H33F3N6O2S
• Molecular Weight: 634.73 g/mol
• Exact Mass: 634.23
• IUPAC Name: (1Z)-1-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea
• SMILES: Cc1ccc(C(C)C)c(-n2c(C)cs/c2=N\C(=O)NCC(C)c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1
• InChI: InChI=1S/C33H33F3N6O2S/c1-20(2)28-15-6-21(3)16-29(28)42-23(5)18-45-32(42)39-31(43)37-17-22(4)24-7-9-25(10-8-24)30-38-19-41(40-30)26-11-13-27(14-12-26)44-33(34,35)36/h6-16,18-20,22H,17H2,1-5H3,(H,37,43)/b39-32-
• InChIKey: OTDCVHUNEOIJRF-IJGATTDUSA-N
• XLogP: 7.84
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.73
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea?

The IUPAC name of (1Z)-1-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea (CID 90438498) is (1Z)-1-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea.

What is the SMILES notation for (1Z)-1-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea?

The canonical SMILES for (1Z)-1-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea is Cc1ccc(C(C)C)c(-n2c(C)cs/c2=N\C(=O)NCC(C)c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1.

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

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

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

(1Z)-1-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea has a molecular weight of 634.73 g/mol, XLogP of 7.84, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-1-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea is sourced from PubChem (CID 90438498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).