1-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]phenyl]urea

C30H28F3N7O3S — CID 149471065

About 1-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]phenyl]urea

1-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]phenyl]urea (PubChem CID 149471065) has the molecular formula C30H28F3N7O3S and a molecular weight of 623.66 g/mol. Its IUPAC name is 1-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]phenyl]urea
• PubChem CID: 149471065
• Molecular Formula: C30H28F3N7O3S
• Molecular Weight: 623.66 g/mol
• Exact Mass: 623.19
• IUPAC Name: 1-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]phenyl]urea
• SMILES: CCCc1ccc(C)cc1N1C(=O)CSC1=NC(=O)Nc1ccc(CNc2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C30H28F3N7O3S/c1-3-4-21-8-5-19(2)15-25(21)40-26(41)17-44-29(40)37-28(42)36-22-9-6-20(7-10-22)16-34-27-35-18-39(38-27)23-11-13-24(14-12-23)43-30(31,32)33/h5-15,18H,3-4,16-17H2,1-2H3,(H,34,38)(H,36,42)
• InChIKey: ZBJFTBSSCJSYTQ-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 113.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.66
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 1-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]phenyl]urea?

The IUPAC name of 1-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]phenyl]urea (CID 149471065) is 1-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]phenyl]urea.

What is the SMILES notation for 1-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]phenyl]urea?

The canonical SMILES for 1-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]phenyl]urea is CCCc1ccc(C)cc1N1C(=O)CSC1=NC(=O)Nc1ccc(CNc2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

What is the InChIKey of 1-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]phenyl]urea?

The InChIKey is ZBJFTBSSCJSYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N7O3S/c1-3-4-21-8-5-19(2)15-25(21)40-26(41)17-44-29(40)37-28(42)36-22-9-6-20(7-10-22)16-34-27-35-18-39(38-27)23-11-13-24(14-12-23)43-30(31,32)33/h5-15,18H,3-4,16-17H2,1-2H3,(H,34,38)(H,36,42).

What are the key properties of 1-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]phenyl]urea?

1-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]phenyl]urea has a molecular weight of 623.66 g/mol, XLogP of 6.71, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]phenyl]urea is sourced from PubChem (CID 149471065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).