(1Z)-1-[3-(4-methoxy-2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea

C30H27F3N6O4S — CID 90404344

About (1Z)-1-[3-(4-methoxy-2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea

(1Z)-1-[3-(4-methoxy-2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea (PubChem CID 90404344) has the molecular formula C30H27F3N6O4S and a molecular weight of 624.65 g/mol. Its IUPAC name is (1Z)-1-[3-(4-methoxy-2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea.

Molecular Properties

• Compound Name: (1Z)-1-[3-(4-methoxy-2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea
• PubChem CID: 90404344
• Molecular Formula: C30H27F3N6O4S
• Molecular Weight: 624.65 g/mol
• Exact Mass: 624.18
• IUPAC Name: (1Z)-1-[3-(4-methoxy-2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea
• SMILES: COc1ccc(N2C(=O)CS/C2=N\C(=O)NCCCc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c(C)c1
• InChI: InChI=1S/C30H27F3N6O4S/c1-19-16-24(42-2)13-14-25(19)39-26(40)17-44-29(39)36-28(41)34-15-3-4-20-5-7-21(8-6-20)27-35-18-38(37-27)22-9-11-23(12-10-22)43-30(31,32)33/h5-14,16,18H,3-4,15,17H2,1-2H3,(H,34,41)/b36-29-
• InChIKey: IZHBOFRWPOXKMA-JTHRFTPNSA-N
• XLogP: 5.93
• TPSA: 110.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.65
LogP ≤ 5	5.93
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 (1Z)-1-[3-(4-methoxy-2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea?

The IUPAC name of (1Z)-1-[3-(4-methoxy-2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea (CID 90404344) is (1Z)-1-[3-(4-methoxy-2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea.

What is the SMILES notation for (1Z)-1-[3-(4-methoxy-2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea?

The canonical SMILES for (1Z)-1-[3-(4-methoxy-2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea is COc1ccc(N2C(=O)CS/C2=N\C(=O)NCCCc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c(C)c1.

What is the InChIKey of (1Z)-1-[3-(4-methoxy-2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea?

The InChIKey is IZHBOFRWPOXKMA-JTHRFTPNSA-N. The full InChI is InChI=1S/C30H27F3N6O4S/c1-19-16-24(42-2)13-14-25(19)39-26(40)17-44-29(39)36-28(41)34-15-3-4-20-5-7-21(8-6-20)27-35-18-38(37-27)22-9-11-23(12-10-22)43-30(31,32)33/h5-14,16,18H,3-4,15,17H2,1-2H3,(H,34,41)/b36-29-.

What are the key properties of (1Z)-1-[3-(4-methoxy-2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea?

(1Z)-1-[3-(4-methoxy-2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea has a molecular weight of 624.65 g/mol, XLogP of 5.93, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-1-[3-(4-methoxy-2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea is sourced from PubChem (CID 90404344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).