(1Z)-1-[3-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]imidazol-4-yl]phenyl]urea

C28H21F9N6O2S2 — CID 163283621

About (1Z)-1-[3-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]imidazol-4-yl]phenyl]urea

(1Z)-1-[3-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]imidazol-4-yl]phenyl]urea (PubChem CID 163283621) has the molecular formula C28H21F9N6O2S2 and a molecular weight of 708.63 g/mol. Its IUPAC name is (1Z)-1-[3-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]imidazol-4-yl]phenyl]urea.

Molecular Properties

• Compound Name: (1Z)-1-[3-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]imidazol-4-yl]phenyl]urea
• PubChem CID: 163283621
• Molecular Formula: C28H21F9N6O2S2
• Molecular Weight: 708.63 g/mol
• Exact Mass: 708.10
• IUPAC Name: (1Z)-1-[3-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]imidazol-4-yl]phenyl]urea
• SMILES: CN(C)c1ccc(C(F)(F)F)c(N2C(=O)CS/C2=N\C(=O)Nc2ccc(-c3cn(-c4ccc(S(F)(F)(F)(F)F)cc4)cn3)cc2F)c1
• InChI: InChI=1S/C28H21F9N6O2S2/c1-41(2)18-6-9-20(28(30,31)32)24(12-18)43-25(44)14-46-27(43)40-26(45)39-22-10-3-16(11-21(22)29)23-13-42(15-38-23)17-4-7-19(8-5-17)47(33,34,35,36)37/h3-13,15H,14H2,1-2H3,(H,39,45)/b40-27-
• InChIKey: HVVHDLYDOPKVQL-DPVRLLIJSA-N
• XLogP: 9.09
• TPSA: 82.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.63
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 (1Z)-1-[3-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]imidazol-4-yl]phenyl]urea?

The IUPAC name of (1Z)-1-[3-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]imidazol-4-yl]phenyl]urea (CID 163283621) is (1Z)-1-[3-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]imidazol-4-yl]phenyl]urea.

What is the SMILES notation for (1Z)-1-[3-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]imidazol-4-yl]phenyl]urea?

The canonical SMILES for (1Z)-1-[3-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]imidazol-4-yl]phenyl]urea is CN(C)c1ccc(C(F)(F)F)c(N2C(=O)CS/C2=N\C(=O)Nc2ccc(-c3cn(-c4ccc(S(F)(F)(F)(F)F)cc4)cn3)cc2F)c1.

What is the InChIKey of (1Z)-1-[3-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]imidazol-4-yl]phenyl]urea?

The InChIKey is HVVHDLYDOPKVQL-DPVRLLIJSA-N. The full InChI is InChI=1S/C28H21F9N6O2S2/c1-41(2)18-6-9-20(28(30,31)32)24(12-18)43-25(44)14-46-27(43)40-26(45)39-22-10-3-16(11-21(22)29)23-13-42(15-38-23)17-4-7-19(8-5-17)47(33,34,35,36)37/h3-13,15H,14H2,1-2H3,(H,39,45)/b40-27-.

What are the key properties of (1Z)-1-[3-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]imidazol-4-yl]phenyl]urea?

(1Z)-1-[3-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]imidazol-4-yl]phenyl]urea has a molecular weight of 708.63 g/mol, XLogP of 9.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-1-[3-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]imidazol-4-yl]phenyl]urea is sourced from PubChem (CID 163283621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).