(1Z)-1-[3-(2-butyl-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(difluoromethoxy)-3-fluorophenyl]-1,2,4-triazol-3-yl]-2-fluorophenyl]urea

C30H26F4N6O3S — CID 178018261

About (1Z)-1-[3-(2-butyl-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(difluoromethoxy)-3-fluorophenyl]-1,2,4-triazol-3-yl]-2-fluorophenyl]urea

(1Z)-1-[3-(2-butyl-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(difluoromethoxy)-3-fluorophenyl]-1,2,4-triazol-3-yl]-2-fluorophenyl]urea (PubChem CID 178018261) has the molecular formula C30H26F4N6O3S and a molecular weight of 626.64 g/mol. Its IUPAC name is (1Z)-1-[3-(2-butyl-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(difluoromethoxy)-3-fluorophenyl]-1,2,4-triazol-3-yl]-2-fluorophenyl]urea.

Molecular Properties

• Compound Name: (1Z)-1-[3-(2-butyl-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(difluoromethoxy)-3-fluorophenyl]-1,2,4-triazol-3-yl]-2-fluorophenyl]urea
• PubChem CID: 178018261
• Molecular Formula: C30H26F4N6O3S
• Molecular Weight: 626.64 g/mol
• Exact Mass: 626.17
• IUPAC Name: (1Z)-1-[3-(2-butyl-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(difluoromethoxy)-3-fluorophenyl]-1,2,4-triazol-3-yl]-2-fluorophenyl]urea
• SMILES: CCCCc1ccc(C)cc1N1C(=O)CS/C1=N\C(=O)Nc1ccc(-c2ncn(-c3ccc(OC(F)F)c(F)c3)n2)cc1F
• InChI: InChI=1S/C30H26F4N6O3S/c1-3-4-5-18-7-6-17(2)12-24(18)40-26(41)15-44-30(40)37-29(42)36-23-10-8-19(13-21(23)31)27-35-16-39(38-27)20-9-11-25(22(32)14-20)43-28(33)34/h6-14,16,28H,3-5,15H2,1-2H3,(H,36,42)/b37-30-
• InChIKey: KUAWDPPUQUKDAP-ONQIKCEGSA-N
• XLogP: 7.13
• TPSA: 101.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.64
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'rhod_sat_C(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[3-(2-butyl-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(difluoromethoxy)-3-fluorophenyl]-1,2,4-triazol-3-yl]-2-fluorophenyl]urea?

The IUPAC name of (1Z)-1-[3-(2-butyl-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(difluoromethoxy)-3-fluorophenyl]-1,2,4-triazol-3-yl]-2-fluorophenyl]urea (CID 178018261) is (1Z)-1-[3-(2-butyl-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(difluoromethoxy)-3-fluorophenyl]-1,2,4-triazol-3-yl]-2-fluorophenyl]urea.

What is the SMILES notation for (1Z)-1-[3-(2-butyl-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(difluoromethoxy)-3-fluorophenyl]-1,2,4-triazol-3-yl]-2-fluorophenyl]urea?

The canonical SMILES for (1Z)-1-[3-(2-butyl-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(difluoromethoxy)-3-fluorophenyl]-1,2,4-triazol-3-yl]-2-fluorophenyl]urea is CCCCc1ccc(C)cc1N1C(=O)CS/C1=N\C(=O)Nc1ccc(-c2ncn(-c3ccc(OC(F)F)c(F)c3)n2)cc1F.

What is the InChIKey of (1Z)-1-[3-(2-butyl-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(difluoromethoxy)-3-fluorophenyl]-1,2,4-triazol-3-yl]-2-fluorophenyl]urea?

The InChIKey is KUAWDPPUQUKDAP-ONQIKCEGSA-N. The full InChI is InChI=1S/C30H26F4N6O3S/c1-3-4-5-18-7-6-17(2)12-24(18)40-26(41)15-44-30(40)37-29(42)36-23-10-8-19(13-21(23)31)27-35-16-39(38-27)20-9-11-25(22(32)14-20)43-28(33)34/h6-14,16,28H,3-5,15H2,1-2H3,(H,36,42)/b37-30-.

What are the key properties of (1Z)-1-[3-(2-butyl-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(difluoromethoxy)-3-fluorophenyl]-1,2,4-triazol-3-yl]-2-fluorophenyl]urea?

(1Z)-1-[3-(2-butyl-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(difluoromethoxy)-3-fluorophenyl]-1,2,4-triazol-3-yl]-2-fluorophenyl]urea has a molecular weight of 626.64 g/mol, XLogP of 7.13, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-1-[3-(2-butyl-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(difluoromethoxy)-3-fluorophenyl]-1,2,4-triazol-3-yl]-2-fluorophenyl]urea is sourced from PubChem (CID 178018261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).