1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[6-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]-3-pyridinyl]urea

C29H27F3N8O3S — CID 154520465

About 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[6-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]-3-pyridinyl]urea

1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[6-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]-3-pyridinyl]urea (PubChem CID 154520465) has the molecular formula C29H27F3N8O3S and a molecular weight of 624.65 g/mol. Its IUPAC name is 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[6-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]-3-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[6-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]-3-pyridinyl]urea
• PubChem CID: 154520465
• Molecular Formula: C29H27F3N8O3S
• Molecular Weight: 624.65 g/mol
• Exact Mass: 624.19
• IUPAC Name: 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[6-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]-3-pyridinyl]urea
• SMILES: Cc1ccc(C(C)C)c(N2C(=O)CSC2=NC(=O)Nc2ccc(NCc3ncn(-c4ccc(OC(F)(F)F)cc4)n3)nc2)c1
• InChI: InChI=1S/C29H27F3N8O3S/c1-17(2)22-10-4-18(3)12-23(22)40-26(41)15-44-28(40)37-27(42)36-19-5-11-24(33-13-19)34-14-25-35-16-39(38-25)20-6-8-21(9-7-20)43-29(30,31)32/h4-13,16-17H,14-15H2,1-3H3,(H,33,34)(H,36,42)
• InChIKey: LULYSDOKFVEOIW-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 126.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.65
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
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-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[6-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]-3-pyridinyl]urea?

The IUPAC name of 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[6-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]-3-pyridinyl]urea (CID 154520465) is 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[6-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]-3-pyridinyl]urea.

What is the SMILES notation for 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[6-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]-3-pyridinyl]urea?

The canonical SMILES for 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[6-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]-3-pyridinyl]urea is Cc1ccc(C(C)C)c(N2C(=O)CSC2=NC(=O)Nc2ccc(NCc3ncn(-c4ccc(OC(F)(F)F)cc4)n3)nc2)c1.

What is the InChIKey of 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[6-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]-3-pyridinyl]urea?

The InChIKey is LULYSDOKFVEOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N8O3S/c1-17(2)22-10-4-18(3)12-23(22)40-26(41)15-44-28(40)37-27(42)36-19-5-11-24(33-13-19)34-14-25-35-16-39(38-25)20-6-8-21(9-7-20)43-29(30,31)32/h4-13,16-17H,14-15H2,1-3H3,(H,33,34)(H,36,42).

What are the key properties of 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[6-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]-3-pyridinyl]urea?

1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[6-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]-3-pyridinyl]urea has a molecular weight of 624.65 g/mol, XLogP of 6.27, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[6-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]-3-pyridinyl]urea is sourced from PubChem (CID 154520465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).