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

C26H16F7N7O3S — CID 172865995

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

1-[2-fluoro-4-[1-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[5-methyl-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea (PubChem CID 172865995) has the molecular formula C26H16F7N7O3S and a molecular weight of 639.51 g/mol. Its IUPAC name is 1-[2-fluoro-4-[1-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[5-methyl-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea.

Molecular Properties

• Compound Name: 1-[2-fluoro-4-[1-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[5-methyl-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea
• PubChem CID: 172865995
• Molecular Formula: C26H16F7N7O3S
• Molecular Weight: 639.51 g/mol
• Exact Mass: 639.09
• IUPAC Name: 1-[2-fluoro-4-[1-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[5-methyl-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea
• SMILES: Cc1ccc(C(F)(F)F)c(N2C(=O)CSC2=NC(=O)Nc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cn4)n3)cc2F)c1
• InChI: InChI=1S/C26H16F7N7O3S/c1-13-2-5-16(25(28,29)30)19(8-13)40-21(41)11-44-24(40)37-23(42)36-18-6-3-14(9-17(18)27)22-35-12-39(38-22)20-7-4-15(10-34-20)43-26(31,32)33/h2-10,12H,11H2,1H3,(H,36,42)
• InChIKey: ZZQXWTDTVWBFAL-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 114.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.51
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
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-[2-fluoro-4-[1-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[5-methyl-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea?

The IUPAC name of 1-[2-fluoro-4-[1-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[5-methyl-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea (CID 172865995) is 1-[2-fluoro-4-[1-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[5-methyl-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea.

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

The canonical SMILES for 1-[2-fluoro-4-[1-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[5-methyl-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea is Cc1ccc(C(F)(F)F)c(N2C(=O)CSC2=NC(=O)Nc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cn4)n3)cc2F)c1.

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

The InChIKey is ZZQXWTDTVWBFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F7N7O3S/c1-13-2-5-16(25(28,29)30)19(8-13)40-21(41)11-44-24(40)37-23(42)36-18-6-3-14(9-17(18)27)22-35-12-39(38-22)20-7-4-15(10-34-20)43-26(31,32)33/h2-10,12H,11H2,1H3,(H,36,42).

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

1-[2-fluoro-4-[1-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[5-methyl-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea has a molecular weight of 639.51 g/mol, XLogP of 6.36, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-fluoro-4-[1-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[5-methyl-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea is sourced from PubChem (CID 172865995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).