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

C31H31F3N6O3S — CID 171923202

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

1-[3-(4-methoxy-2-methylphenyl)-1,3-thiazolidin-2-ylidene]-3-[4-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea (PubChem CID 171923202) has the molecular formula C31H31F3N6O3S and a molecular weight of 624.69 g/mol. Its IUPAC name is 1-[3-(4-methoxy-2-methylphenyl)-1,3-thiazolidin-2-ylidene]-3-[4-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea.

Molecular Properties

• Compound Name: 1-[3-(4-methoxy-2-methylphenyl)-1,3-thiazolidin-2-ylidene]-3-[4-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea
• PubChem CID: 171923202
• Molecular Formula: C31H31F3N6O3S
• Molecular Weight: 624.69 g/mol
• Exact Mass: 624.21
• IUPAC Name: 1-[3-(4-methoxy-2-methylphenyl)-1,3-thiazolidin-2-ylidene]-3-[4-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea
• SMILES: COc1ccc(N2CCSC2=NC(=O)NCCCCc2cccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)c2)c(C)c1
• InChI: InChI=1S/C31H31F3N6O3S/c1-21-18-26(42-2)13-14-27(21)39-16-17-44-30(39)37-29(41)35-15-4-3-6-22-7-5-8-23(19-22)28-36-20-40(38-28)24-9-11-25(12-10-24)43-31(32,33)34/h5,7-14,18-20H,3-4,6,15-17H2,1-2H3,(H,35,41)
• InChIKey: COBRNPZWTRPTCS-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 93.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.69
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[3-(4-methoxy-2-methylphenyl)-1,3-thiazolidin-2-ylidene]-3-[4-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea (CID 171923202) is 1-[3-(4-methoxy-2-methylphenyl)-1,3-thiazolidin-2-ylidene]-3-[4-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea.

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

The canonical SMILES for 1-[3-(4-methoxy-2-methylphenyl)-1,3-thiazolidin-2-ylidene]-3-[4-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea is COc1ccc(N2CCSC2=NC(=O)NCCCCc2cccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)c2)c(C)c1.

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

The InChIKey is COBRNPZWTRPTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N6O3S/c1-21-18-26(42-2)13-14-27(21)39-16-17-44-30(39)37-29(41)35-15-4-3-6-22-7-5-8-23(19-22)28-36-20-40(38-28)24-9-11-25(12-10-24)43-31(32,33)34/h5,7-14,18-20H,3-4,6,15-17H2,1-2H3,(H,35,41).

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

1-[3-(4-methoxy-2-methylphenyl)-1,3-thiazolidin-2-ylidene]-3-[4-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea has a molecular weight of 624.69 g/mol, XLogP of 6.79, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-methoxy-2-methylphenyl)-1,3-thiazolidin-2-ylidene]-3-[4-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea is sourced from PubChem (CID 171923202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).