(1Z)-1-[3-[5-(dimethylamino)-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(trifluoromethylsulfonyl)phenyl]imidazol-4-yl]phenyl]urea

C31H28F4N6O4S2 — CID 155580422

About (1Z)-1-[3-[5-(dimethylamino)-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(trifluoromethylsulfonyl)phenyl]imidazol-4-yl]phenyl]urea

(1Z)-1-[3-[5-(dimethylamino)-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(trifluoromethylsulfonyl)phenyl]imidazol-4-yl]phenyl]urea (PubChem CID 155580422) has the molecular formula C31H28F4N6O4S2 and a molecular weight of 688.73 g/mol. Its IUPAC name is (1Z)-1-[3-[5-(dimethylamino)-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(trifluoromethylsulfonyl)phenyl]imidazol-4-yl]phenyl]urea.

Molecular Properties

• Compound Name: (1Z)-1-[3-[5-(dimethylamino)-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(trifluoromethylsulfonyl)phenyl]imidazol-4-yl]phenyl]urea
• PubChem CID: 155580422
• Molecular Formula: C31H28F4N6O4S2
• Molecular Weight: 688.73 g/mol
• Exact Mass: 688.15
• IUPAC Name: (1Z)-1-[3-[5-(dimethylamino)-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(trifluoromethylsulfonyl)phenyl]imidazol-4-yl]phenyl]urea
• SMILES: CC(C)c1ccc(N(C)C)cc1N1C(=O)CS/C1=N\C(=O)Nc1ccc(-c2cn(-c3ccc(S(=O)(=O)C(F)(F)F)cc3)cn2)cc1F
• InChI: InChI=1S/C31H28F4N6O4S2/c1-18(2)23-11-8-21(39(3)4)14-27(23)41-28(42)16-46-30(41)38-29(43)37-25-12-5-19(13-24(25)32)26-15-40(17-36-26)20-6-9-22(10-7-20)47(44,45)31(33,34)35/h5-15,17-18H,16H2,1-4H3,(H,37,43)/b38-30-
• InChIKey: LPUCNFIEAXSZPM-ZREQDNEKSA-N
• XLogP: 6.83
• TPSA: 116.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.73
LogP ≤ 5	6.83
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-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(trifluoromethylsulfonyl)phenyl]imidazol-4-yl]phenyl]urea?

The IUPAC name of (1Z)-1-[3-[5-(dimethylamino)-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(trifluoromethylsulfonyl)phenyl]imidazol-4-yl]phenyl]urea (CID 155580422) is (1Z)-1-[3-[5-(dimethylamino)-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(trifluoromethylsulfonyl)phenyl]imidazol-4-yl]phenyl]urea.

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

The canonical SMILES for (1Z)-1-[3-[5-(dimethylamino)-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(trifluoromethylsulfonyl)phenyl]imidazol-4-yl]phenyl]urea is CC(C)c1ccc(N(C)C)cc1N1C(=O)CS/C1=N\C(=O)Nc1ccc(-c2cn(-c3ccc(S(=O)(=O)C(F)(F)F)cc3)cn2)cc1F.

What is the InChIKey of (1Z)-1-[3-[5-(dimethylamino)-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(trifluoromethylsulfonyl)phenyl]imidazol-4-yl]phenyl]urea?

The InChIKey is LPUCNFIEAXSZPM-ZREQDNEKSA-N. The full InChI is InChI=1S/C31H28F4N6O4S2/c1-18(2)23-11-8-21(39(3)4)14-27(23)41-28(42)16-46-30(41)38-29(43)37-25-12-5-19(13-24(25)32)26-15-40(17-36-26)20-6-9-22(10-7-20)47(44,45)31(33,34)35/h5-15,17-18H,16H2,1-4H3,(H,37,43)/b38-30-.

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

(1Z)-1-[3-[5-(dimethylamino)-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(trifluoromethylsulfonyl)phenyl]imidazol-4-yl]phenyl]urea has a molecular weight of 688.73 g/mol, XLogP of 6.83, 7 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-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(trifluoromethylsulfonyl)phenyl]imidazol-4-yl]phenyl]urea is sourced from PubChem (CID 155580422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).