1-[1,2-difluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[4-oxo-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]urea

C30H25F5N6O3S — CID 123191459

About 1-[1,2-difluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[4-oxo-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]urea

1-[1,2-difluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[4-oxo-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]urea (PubChem CID 123191459) has the molecular formula C30H25F5N6O3S and a molecular weight of 644.63 g/mol. Its IUPAC name is 1-[1,2-difluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[4-oxo-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]urea.

Molecular Properties

• Compound Name: 1-[1,2-difluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[4-oxo-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]urea
• PubChem CID: 123191459
• Molecular Formula: C30H25F5N6O3S
• Molecular Weight: 644.63 g/mol
• Exact Mass: 644.16
• IUPAC Name: 1-[1,2-difluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[4-oxo-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]urea
• SMILES: Cc1cc(C)c(N2C(=O)CSC2=NC(=O)NC(F)C(F)c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c(C)c1
• InChI: InChI=1S/C30H25F5N6O3S/c1-16-12-17(2)25(18(3)13-16)41-23(42)14-45-29(41)38-28(43)37-26(32)24(31)19-4-6-20(7-5-19)27-36-15-40(39-27)21-8-10-22(11-9-21)44-30(33,34)35/h4-13,15,24,26H,14H2,1-3H3,(H,37,43)
• InChIKey: FFKTYRHDGIEGIH-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 101.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.63
LogP ≤ 5	6.91
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'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1,2-difluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[4-oxo-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]urea?

The IUPAC name of 1-[1,2-difluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[4-oxo-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]urea (CID 123191459) is 1-[1,2-difluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[4-oxo-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]urea.

What is the SMILES notation for 1-[1,2-difluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[4-oxo-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]urea?

The canonical SMILES for 1-[1,2-difluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[4-oxo-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]urea is Cc1cc(C)c(N2C(=O)CSC2=NC(=O)NC(F)C(F)c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c(C)c1.

What is the InChIKey of 1-[1,2-difluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[4-oxo-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]urea?

The InChIKey is FFKTYRHDGIEGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F5N6O3S/c1-16-12-17(2)25(18(3)13-16)41-23(42)14-45-29(41)38-28(43)37-26(32)24(31)19-4-6-20(7-5-19)27-36-15-40(39-27)21-8-10-22(11-9-21)44-30(33,34)35/h4-13,15,24,26H,14H2,1-3H3,(H,37,43).

What are the key properties of 1-[1,2-difluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[4-oxo-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]urea?

1-[1,2-difluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[4-oxo-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]urea has a molecular weight of 644.63 g/mol, XLogP of 6.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1,2-difluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[4-oxo-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]urea is sourced from PubChem (CID 123191459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).