1-[3-(2-ethyl-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea

C31H27F3N6O3S — CID 148863539

About 1-[3-(2-ethyl-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea

1-[3-(2-ethyl-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea (PubChem CID 148863539) has the molecular formula C31H27F3N6O3S and a molecular weight of 620.66 g/mol. Its IUPAC name is 1-[3-(2-ethyl-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea.

Molecular Properties

• Compound Name: 1-[3-(2-ethyl-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea
• PubChem CID: 148863539
• Molecular Formula: C31H27F3N6O3S
• Molecular Weight: 620.66 g/mol
• Exact Mass: 620.18
• IUPAC Name: 1-[3-(2-ethyl-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea
• SMILES: CCc1cccc(C)c1N1C(=O)CSC1=NC(=O)NC1Cc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2C1
• InChI: InChI=1S/C31H27F3N6O3S/c1-3-19-6-4-5-18(2)27(19)40-26(41)16-44-30(40)37-29(42)36-23-14-20-7-8-21(13-22(20)15-23)28-35-17-39(38-28)24-9-11-25(12-10-24)43-31(32,33)34/h4-13,17,23H,3,14-16H2,1-2H3,(H,36,42)
• InChIKey: OZUHNPTYYQPGNX-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 101.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.66
LogP ≤ 5	6.02
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 1-[3-(2-ethyl-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea?

The IUPAC name of 1-[3-(2-ethyl-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea (CID 148863539) is 1-[3-(2-ethyl-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea.

What is the SMILES notation for 1-[3-(2-ethyl-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea?

The canonical SMILES for 1-[3-(2-ethyl-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea is CCc1cccc(C)c1N1C(=O)CSC1=NC(=O)NC1Cc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2C1.

What is the InChIKey of 1-[3-(2-ethyl-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea?

The InChIKey is OZUHNPTYYQPGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N6O3S/c1-3-19-6-4-5-18(2)27(19)40-26(41)16-44-30(40)37-29(42)36-23-14-20-7-8-21(13-22(20)15-23)28-35-17-39(38-28)24-9-11-25(12-10-24)43-31(32,33)34/h4-13,17,23H,3,14-16H2,1-2H3,(H,36,42).

What are the key properties of 1-[3-(2-ethyl-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea?

1-[3-(2-ethyl-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea has a molecular weight of 620.66 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2-ethyl-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea is sourced from PubChem (CID 148863539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).