1-[3,3-dimethyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-yl]-3-[3-(2-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea

C33H33F3N6O3S — CID 123213141

About 1-[3,3-dimethyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-yl]-3-[3-(2-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea

1-[3,3-dimethyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-yl]-3-[3-(2-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea (PubChem CID 123213141) has the molecular formula C33H33F3N6O3S and a molecular weight of 650.73 g/mol. Its IUPAC name is 1-[3,3-dimethyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-yl]-3-[3-(2-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea.

Molecular Properties

• Compound Name: 1-[3,3-dimethyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-yl]-3-[3-(2-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea
• PubChem CID: 123213141
• Molecular Formula: C33H33F3N6O3S
• Molecular Weight: 650.73 g/mol
• Exact Mass: 650.23
• IUPAC Name: 1-[3,3-dimethyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-yl]-3-[3-(2-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea
• SMILES: CCc1ccccc1N1C(=O)CSC1=NC(=O)NC(C)C(C)(C)Cc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C33H33F3N6O3S/c1-5-23-8-6-7-9-27(23)42-28(43)19-46-31(42)39-30(44)38-21(2)32(3,4)18-22-10-12-24(13-11-22)29-37-20-41(40-29)25-14-16-26(17-15-25)45-33(34,35)36/h6-17,20-21H,5,18-19H2,1-4H3,(H,38,44)
• InChIKey: HHBXUKFEJJOOCS-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 101.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.73
LogP ≤ 5	7.20
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-[3,3-dimethyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-yl]-3-[3-(2-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea?

The IUPAC name of 1-[3,3-dimethyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-yl]-3-[3-(2-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea (CID 123213141) is 1-[3,3-dimethyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-yl]-3-[3-(2-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea.

What is the SMILES notation for 1-[3,3-dimethyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-yl]-3-[3-(2-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea?

The canonical SMILES for 1-[3,3-dimethyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-yl]-3-[3-(2-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea is CCc1ccccc1N1C(=O)CSC1=NC(=O)NC(C)C(C)(C)Cc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

What is the InChIKey of 1-[3,3-dimethyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-yl]-3-[3-(2-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea?

The InChIKey is HHBXUKFEJJOOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N6O3S/c1-5-23-8-6-7-9-27(23)42-28(43)19-46-31(42)39-30(44)38-21(2)32(3,4)18-22-10-12-24(13-11-22)29-37-20-41(40-29)25-14-16-26(17-15-25)45-33(34,35)36/h6-17,20-21H,5,18-19H2,1-4H3,(H,38,44).

What are the key properties of 1-[3,3-dimethyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-yl]-3-[3-(2-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea?

1-[3,3-dimethyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-yl]-3-[3-(2-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea has a molecular weight of 650.73 g/mol, XLogP of 7.20, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,3-dimethyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-yl]-3-[3-(2-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea is sourced from PubChem (CID 123213141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).