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

C30H28F3N7O2S — CID 155580874

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

(1Z)-1-[3-[5-(dimethylamino)-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[5-(trifluoromethyl)-2-pyridinyl]imidazol-4-yl]phenyl]urea (PubChem CID 155580874) has the molecular formula C30H28F3N7O2S and a molecular weight of 607.66 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-[5-(trifluoromethyl)-2-pyridinyl]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-[5-(trifluoromethyl)-2-pyridinyl]imidazol-4-yl]phenyl]urea
• PubChem CID: 155580874
• Molecular Formula: C30H28F3N7O2S
• Molecular Weight: 607.66 g/mol
• Exact Mass: 607.20
• IUPAC Name: (1Z)-1-[3-[5-(dimethylamino)-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[5-(trifluoromethyl)-2-pyridinyl]imidazol-4-yl]phenyl]urea
• SMILES: CC(C)c1ccc(N(C)C)cc1N1C(=O)CS/C1=N\C(=O)Nc1ccc(-c2cn(-c3ccc(C(F)(F)F)cn3)cn2)cc1
• InChI: InChI=1S/C30H28F3N7O2S/c1-18(2)23-11-10-22(38(3)4)13-25(23)40-27(41)16-43-29(40)37-28(42)36-21-8-5-19(6-9-21)24-15-39(17-35-24)26-12-7-20(14-34-26)30(31,32)33/h5-15,17-18H,16H2,1-4H3,(H,36,42)/b37-29-
• InChIKey: QZYWUYANHBKYTO-GPFIVKHLSA-N
• XLogP: 6.81
• TPSA: 95.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.66
LogP ≤ 5	6.81
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-[5-(trifluoromethyl)-2-pyridinyl]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-[5-(trifluoromethyl)-2-pyridinyl]imidazol-4-yl]phenyl]urea (CID 155580874) is (1Z)-1-[3-[5-(dimethylamino)-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[5-(trifluoromethyl)-2-pyridinyl]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-[5-(trifluoromethyl)-2-pyridinyl]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-[5-(trifluoromethyl)-2-pyridinyl]imidazol-4-yl]phenyl]urea is CC(C)c1ccc(N(C)C)cc1N1C(=O)CS/C1=N\C(=O)Nc1ccc(-c2cn(-c3ccc(C(F)(F)F)cn3)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-[5-(trifluoromethyl)-2-pyridinyl]imidazol-4-yl]phenyl]urea?

The InChIKey is QZYWUYANHBKYTO-GPFIVKHLSA-N. The full InChI is InChI=1S/C30H28F3N7O2S/c1-18(2)23-11-10-22(38(3)4)13-25(23)40-27(41)16-43-29(40)37-28(42)36-21-8-5-19(6-9-21)24-15-39(17-35-24)26-12-7-20(14-34-26)30(31,32)33/h5-15,17-18H,16H2,1-4H3,(H,36,42)/b37-29-.

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-[5-(trifluoromethyl)-2-pyridinyl]imidazol-4-yl]phenyl]urea?

(1Z)-1-[3-[5-(dimethylamino)-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[5-(trifluoromethyl)-2-pyridinyl]imidazol-4-yl]phenyl]urea has a molecular weight of 607.66 g/mol, XLogP of 6.81, 6 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-[5-(trifluoromethyl)-2-pyridinyl]imidazol-4-yl]phenyl]urea is sourced from PubChem (CID 155580874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).