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

C₃₁H₂₉F₃N₆O₃S — CID 155581502

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

(1Z)-1-[3-[5-(dimethylamino)-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]urea (PubChem CID 155581502) has the molecular formula C₃₁H₂₉F₃N₆O₃S and a molecular weight of 622.67 g/mol. Its IUPAC name is (1Z)-1-[3-[5-(dimethylamino)-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)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-[4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]urea
• PubChem CID: 155581502
• Molecular Formula: C₃₁H₂₉F₃N₆O₃S
• Molecular Weight: 622.67 g/mol
• Exact Mass: 622.20
• IUPAC Name: (1Z)-1-[3-[5-(dimethylamino)-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]urea
• SMILES: CC(C)c1ccc(N(C)C)cc1N1C(=O)CS/C1=N\C(=O)Nc1ccc(-c2cn(-c3ccc(OC(F)(F)F)cc3)cn2)cc1
• InChI: InChI=1S/C31H29F3N6O3S/c1-19(2)25-14-11-23(38(3)4)15-27(25)40-28(41)17-44-30(40)37-29(42)36-21-7-5-20(6-8-21)26-16-39(18-35-26)22-9-12-24(13-10-22)43-31(32,33)34/h5-16,18-19H,17H2,1-4H3,(H,36,42)/b37-30-
• InChIKey: IRQKASNFSFNBFP-ONQIKCEGSA-N
• XLogP: 7.30
• TPSA: 92.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.67
LogP ≤ 5	7.30
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 (1Z)-1-[3-[5-(dimethylamino)-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)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-[4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]urea (CID 155581502) is (1Z)-1-[3-[5-(dimethylamino)-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)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-[4-[1-[4-(trifluoromethoxy)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-[4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]urea is CC(C)c1ccc(N(C)C)cc1N1C(=O)CS/C1=N\C(=O)Nc1ccc(-c2cn(-c3ccc(OC(F)(F)F)cc3)cn2)cc1.

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

The InChIKey is IRQKASNFSFNBFP-ONQIKCEGSA-N. The full InChI is InChI=1S/C31H29F3N6O3S/c1-19(2)25-14-11-23(38(3)4)15-27(25)40-28(41)17-44-30(40)37-29(42)36-21-7-5-20(6-8-21)26-16-39(18-35-26)22-9-12-24(13-10-22)43-31(32,33)34/h5-16,18-19H,17H2,1-4H3,(H,36,42)/b37-30-.

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

(1Z)-1-[3-[5-(dimethylamino)-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]urea has a molecular weight of 622.67 g/mol, XLogP of 7.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-[4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]urea is sourced from PubChem (CID 155581502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155581502 — identifiers, structure, computed properties (public domain)

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