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

C27H17F7N6O3S — CID 172847655

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

1-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[2-methyl-5-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea (PubChem CID 172847655) has the molecular formula C27H17F7N6O3S and a molecular weight of 638.53 g/mol. Its IUPAC name is 1-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[2-methyl-5-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea.

Molecular Properties

• Compound Name: 1-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[2-methyl-5-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea
• PubChem CID: 172847655
• Molecular Formula: C27H17F7N6O3S
• Molecular Weight: 638.53 g/mol
• Exact Mass: 638.10
• IUPAC Name: 1-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[2-methyl-5-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea
• SMILES: Cc1ccc(C(F)(F)F)cc1N1C(=O)CSC1=NC(=O)Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1F
• InChI: InChI=1S/C27H17F7N6O3S/c1-14-2-4-16(26(29,30)31)11-21(14)40-22(41)12-44-25(40)37-24(42)36-20-9-3-15(10-19(20)28)23-35-13-39(38-23)17-5-7-18(8-6-17)43-27(32,33)34/h2-11,13H,12H2,1H3,(H,36,42)
• InChIKey: XQKBQZCGYNVSGE-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 101.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.53
LogP ≤ 5	6.97
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-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[2-methyl-5-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea?

The IUPAC name of 1-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[2-methyl-5-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea (CID 172847655) is 1-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[2-methyl-5-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea.

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

The canonical SMILES for 1-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[2-methyl-5-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea is Cc1ccc(C(F)(F)F)cc1N1C(=O)CSC1=NC(=O)Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1F.

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

The InChIKey is XQKBQZCGYNVSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F7N6O3S/c1-14-2-4-16(26(29,30)31)11-21(14)40-22(41)12-44-25(40)37-24(42)36-20-9-3-15(10-19(20)28)23-35-13-39(38-23)17-5-7-18(8-6-17)43-27(32,33)34/h2-11,13H,12H2,1H3,(H,36,42).

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

1-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[2-methyl-5-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea has a molecular weight of 638.53 g/mol, XLogP of 6.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[2-methyl-5-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea is sourced from PubChem (CID 172847655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).