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

C29H26F4N8O3S — CID 172793800

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

1-[3-[5-(dimethylamino)-2-propylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]urea (PubChem CID 172793800) has the molecular formula C29H26F4N8O3S and a molecular weight of 642.64 g/mol. Its IUPAC name is 1-[3-[5-(dimethylamino)-2-propylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-[5-(dimethylamino)-2-propylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]urea
• PubChem CID: 172793800
• Molecular Formula: C29H26F4N8O3S
• Molecular Weight: 642.64 g/mol
• Exact Mass: 642.18
• IUPAC Name: 1-[3-[5-(dimethylamino)-2-propylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]urea
• SMILES: CCCc1ccc(N(C)C)cc1N1C(=O)CSC1=NC(=O)Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cn3)n2)cc1F
• InChI: InChI=1S/C29H26F4N8O3S/c1-4-5-17-6-8-19(39(2)3)13-23(17)41-25(42)15-45-28(41)37-27(43)36-22-10-7-18(12-21(22)30)26-35-16-40(38-26)24-11-9-20(14-34-24)44-29(31,32)33/h6-14,16H,4-5,15H2,1-3H3,(H,36,43)
• InChIKey: PXSXCEYNJOQQAK-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 117.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.64
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 1-[3-[5-(dimethylamino)-2-propylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]urea (CID 172793800) is 1-[3-[5-(dimethylamino)-2-propylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]urea.

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

The canonical SMILES for 1-[3-[5-(dimethylamino)-2-propylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]urea is CCCc1ccc(N(C)C)cc1N1C(=O)CSC1=NC(=O)Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cn3)n2)cc1F.

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

The InChIKey is PXSXCEYNJOQQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F4N8O3S/c1-4-5-17-6-8-19(39(2)3)13-23(17)41-25(42)15-45-28(41)37-27(43)36-22-10-7-18(12-21(22)30)26-35-16-40(38-26)24-11-9-20(14-34-24)44-29(31,32)33/h6-14,16H,4-5,15H2,1-3H3,(H,36,43).

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

1-[3-[5-(dimethylamino)-2-propylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]urea has a molecular weight of 642.64 g/mol, XLogP of 6.05, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[5-(dimethylamino)-2-propylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]urea is sourced from PubChem (CID 172793800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).