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

C29H26F4N8O2S — CID 155580320

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

(1Z)-1-[3-[5-(dimethylamino)-2-propylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]urea (PubChem CID 155580320) has the molecular formula C29H26F4N8O2S and a molecular weight of 626.64 g/mol. Its IUPAC name is (1Z)-1-[3-[5-(dimethylamino)-2-propylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]urea.

Molecular Properties

• Compound Name: (1Z)-1-[3-[5-(dimethylamino)-2-propylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]urea
• PubChem CID: 155580320
• Molecular Formula: C29H26F4N8O2S
• Molecular Weight: 626.64 g/mol
• Exact Mass: 626.18
• IUPAC Name: (1Z)-1-[3-[5-(dimethylamino)-2-propylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]urea
• SMILES: CCCc1ccc(N(C)C)cc1N1C(=O)CS/C1=N\C(=O)Nc1ccc(-c2ncn(-c3ccc(C(F)(F)F)cn3)n2)cc1F
• InChI: InChI=1S/C29H26F4N8O2S/c1-4-5-17-6-9-20(39(2)3)13-23(17)41-25(42)15-44-28(41)37-27(43)36-22-10-7-18(12-21(22)30)26-35-16-40(38-26)24-11-8-19(14-34-24)29(31,32)33/h6-14,16H,4-5,15H2,1-3H3,(H,36,43)/b37-28-
• InChIKey: QEVROFXPRRUODJ-FSUXQIQLSA-N
• XLogP: 6.17
• TPSA: 108.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.64
LogP ≤ 5	6.17
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-propylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]urea?

The IUPAC name of (1Z)-1-[3-[5-(dimethylamino)-2-propylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]urea (CID 155580320) is (1Z)-1-[3-[5-(dimethylamino)-2-propylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]urea.

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

The canonical SMILES for (1Z)-1-[3-[5-(dimethylamino)-2-propylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]urea is CCCc1ccc(N(C)C)cc1N1C(=O)CS/C1=N\C(=O)Nc1ccc(-c2ncn(-c3ccc(C(F)(F)F)cn3)n2)cc1F.

What is the InChIKey of (1Z)-1-[3-[5-(dimethylamino)-2-propylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]urea?

The InChIKey is QEVROFXPRRUODJ-FSUXQIQLSA-N. The full InChI is InChI=1S/C29H26F4N8O2S/c1-4-5-17-6-9-20(39(2)3)13-23(17)41-25(42)15-44-28(41)37-27(43)36-22-10-7-18(12-21(22)30)26-35-16-40(38-26)24-11-8-19(14-34-24)29(31,32)33/h6-14,16H,4-5,15H2,1-3H3,(H,36,43)/b37-28-.

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

(1Z)-1-[3-[5-(dimethylamino)-2-propylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]urea has a molecular weight of 626.64 g/mol, XLogP of 6.17, 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-propylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]urea is sourced from PubChem (CID 155580320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).