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

C29H24F4N6O4S — CID 178018113

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

(3Z)-1-[4-[1-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-fluorophenyl]-3-[3-[2-(2-fluoroethoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea (PubChem CID 178018113) has the molecular formula C29H24F4N6O4S and a molecular weight of 628.61 g/mol. Its IUPAC name is (3Z)-1-[4-[1-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-fluorophenyl]-3-[3-[2-(2-fluoroethoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea.

Molecular Properties

• Compound Name: (3Z)-1-[4-[1-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-fluorophenyl]-3-[3-[2-(2-fluoroethoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea
• PubChem CID: 178018113
• Molecular Formula: C29H24F4N6O4S
• Molecular Weight: 628.61 g/mol
• Exact Mass: 628.15
• IUPAC Name: (3Z)-1-[4-[1-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-fluorophenyl]-3-[3-[2-(2-fluoroethoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea
• SMILES: Cc1ccc(COCCF)c(N2C(=O)CS/C2=N\C(=O)Nc2ccc(-c3ncn(-c4ccc(OC(F)F)cc4)n3)cc2F)c1
• InChI: InChI=1S/C29H24F4N6O4S/c1-17-2-3-19(14-42-11-10-30)24(12-17)39-25(40)15-44-29(39)36-28(41)35-23-9-4-18(13-22(23)31)26-34-16-38(37-26)20-5-7-21(8-6-20)43-27(32)33/h2-9,12-13,16,27H,10-11,14-15H2,1H3,(H,35,41)/b36-29-
• InChIKey: LVDGCPODZZLJFZ-JTHRFTPNSA-N
• XLogP: 6.14
• TPSA: 110.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.61
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3Z)-1-[4-[1-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-fluorophenyl]-3-[3-[2-(2-fluoroethoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea (CID 178018113) is (3Z)-1-[4-[1-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-fluorophenyl]-3-[3-[2-(2-fluoroethoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea.

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

The canonical SMILES for (3Z)-1-[4-[1-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-fluorophenyl]-3-[3-[2-(2-fluoroethoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea is Cc1ccc(COCCF)c(N2C(=O)CS/C2=N\C(=O)Nc2ccc(-c3ncn(-c4ccc(OC(F)F)cc4)n3)cc2F)c1.

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

The InChIKey is LVDGCPODZZLJFZ-JTHRFTPNSA-N. The full InChI is InChI=1S/C29H24F4N6O4S/c1-17-2-3-19(14-42-11-10-30)24(12-17)39-25(40)15-44-29(39)36-28(41)35-23-9-4-18(13-22(23)31)26-34-16-38(37-26)20-5-7-21(8-6-20)43-27(32)33/h2-9,12-13,16,27H,10-11,14-15H2,1H3,(H,35,41)/b36-29-.

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

(3Z)-1-[4-[1-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-fluorophenyl]-3-[3-[2-(2-fluoroethoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea has a molecular weight of 628.61 g/mol, XLogP of 6.14, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-1-[4-[1-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-fluorophenyl]-3-[3-[2-(2-fluoroethoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea is sourced from PubChem (CID 178018113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).