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

C28H20F7N7O3S — CID 155581632

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

(1Z)-1-[3-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea (PubChem CID 155581632) has the molecular formula C28H20F7N7O3S and a molecular weight of 667.57 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-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-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-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
• PubChem CID: 155581632
• Molecular Formula: C28H20F7N7O3S
• Molecular Weight: 667.57 g/mol
• Exact Mass: 667.12
• IUPAC Name: (1Z)-1-[3-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
• SMILES: CN(C)c1ccc(C(F)(F)F)c(N2C(=O)CS/C2=N\C(=O)Nc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2F)c1
• InChI: InChI=1S/C28H20F7N7O3S/c1-40(2)17-6-9-19(27(30,31)32)22(12-17)42-23(43)13-46-26(42)38-25(44)37-21-10-3-15(11-20(21)29)24-36-14-41(39-24)16-4-7-18(8-5-16)45-28(33,34)35/h3-12,14H,13H2,1-2H3,(H,37,44)/b38-26-
• InChIKey: OWBJCRGLRNISOK-HBAMXUDRSA-N
• XLogP: 6.72
• TPSA: 104.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.57
LogP ≤ 5	6.72
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 (1Z)-1-[3-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-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-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea (CID 155581632) is (1Z)-1-[3-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-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-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-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-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea is CN(C)c1ccc(C(F)(F)F)c(N2C(=O)CS/C2=N\C(=O)Nc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)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-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?

The InChIKey is OWBJCRGLRNISOK-HBAMXUDRSA-N. The full InChI is InChI=1S/C28H20F7N7O3S/c1-40(2)17-6-9-19(27(30,31)32)22(12-17)42-23(43)13-46-26(42)38-25(44)37-21-10-3-15(11-20(21)29)24-36-14-41(39-24)16-4-7-18(8-5-16)45-28(33,34)35/h3-12,14H,13H2,1-2H3,(H,37,44)/b38-26-.

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-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?

(1Z)-1-[3-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea has a molecular weight of 667.57 g/mol, XLogP of 6.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea is sourced from PubChem (CID 155581632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).