1-[4-hydroxy-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[5-[2-[1-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-2-pyridinyl]urea

C29H29F3N8O3S — CID 171924807

About 1-[4-hydroxy-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[5-[2-[1-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-2-pyridinyl]urea

1-[4-hydroxy-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[5-[2-[1-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-2-pyridinyl]urea (PubChem CID 171924807) has the molecular formula C29H29F3N8O3S and a molecular weight of 626.67 g/mol. Its IUPAC name is 1-[4-hydroxy-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[5-[2-[1-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-2-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-[4-hydroxy-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[5-[2-[1-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-2-pyridinyl]urea
• PubChem CID: 171924807
• Molecular Formula: C29H29F3N8O3S
• Molecular Weight: 626.67 g/mol
• Exact Mass: 626.20
• IUPAC Name: 1-[4-hydroxy-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[5-[2-[1-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-2-pyridinyl]urea
• SMILES: Cc1ccc(C(C)C)c(N2C(=NC(=O)Nc3ccc(CCc4ncn(-c5ccc(OC(F)(F)F)cn5)n4)cn3)SCC2O)c1
• InChI: InChI=1S/C29H29F3N8O3S/c1-17(2)21-8-4-18(3)12-22(21)40-26(41)15-44-28(40)37-27(42)36-23-9-5-19(13-33-23)6-10-24-35-16-39(38-24)25-11-7-20(14-34-25)43-29(30,31)32/h4-5,7-9,11-14,16-17,26,41H,6,10,15H2,1-3H3,(H,33,36,42)
• InChIKey: YXQLQOJUMHMUHE-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 130.65 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	626.67
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[5-[2-[1-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-2-pyridinyl]urea?

The IUPAC name of 1-[4-hydroxy-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[5-[2-[1-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-2-pyridinyl]urea (CID 171924807) is 1-[4-hydroxy-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[5-[2-[1-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-2-pyridinyl]urea.

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

The canonical SMILES for 1-[4-hydroxy-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[5-[2-[1-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-2-pyridinyl]urea is Cc1ccc(C(C)C)c(N2C(=NC(=O)Nc3ccc(CCc4ncn(-c5ccc(OC(F)(F)F)cn5)n4)cn3)SCC2O)c1.

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

The InChIKey is YXQLQOJUMHMUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N8O3S/c1-17(2)21-8-4-18(3)12-22(21)40-26(41)15-44-28(40)37-27(42)36-23-9-5-19(13-33-23)6-10-24-35-16-39(38-24)25-11-7-20(14-34-25)43-29(30,31)32/h4-5,7-9,11-14,16-17,26,41H,6,10,15H2,1-3H3,(H,33,36,42).

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

1-[4-hydroxy-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[5-[2-[1-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-2-pyridinyl]urea has a molecular weight of 626.67 g/mol, XLogP of 5.63, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-hydroxy-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[5-[2-[1-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-2-pyridinyl]urea is sourced from PubChem (CID 171924807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).