(1Z)-1-[3-[2-(methoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[5-[[methyl-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]-2-pyridinyl]urea

C29H27F3N8O4S — CID 126645509

About (1Z)-1-[3-[2-(methoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[5-[[methyl-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]-2-pyridinyl]urea

(1Z)-1-[3-[2-(methoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[5-[[methyl-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]-2-pyridinyl]urea (PubChem CID 126645509) has the molecular formula C29H27F3N8O4S and a molecular weight of 640.65 g/mol. Its IUPAC name is (1Z)-1-[3-[2-(methoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[5-[[methyl-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]-2-pyridinyl]urea.

Molecular Properties

• Compound Name: (1Z)-1-[3-[2-(methoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[5-[[methyl-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]-2-pyridinyl]urea
• PubChem CID: 126645509
• Molecular Formula: C29H27F3N8O4S
• Molecular Weight: 640.65 g/mol
• Exact Mass: 640.18
• IUPAC Name: (1Z)-1-[3-[2-(methoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[5-[[methyl-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]-2-pyridinyl]urea
• SMILES: COCc1ccc(C)cc1N1C(=O)CS/C1=N\C(=O)Nc1ccc(CN(C)c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cn1
• InChI: InChI=1S/C29H27F3N8O4S/c1-18-4-6-20(15-43-3)23(12-18)40-25(41)16-45-28(40)36-27(42)35-24-11-5-19(13-33-24)14-38(2)26-34-17-39(37-26)21-7-9-22(10-8-21)44-29(30,31)32/h4-13,17H,14-16H2,1-3H3,(H,33,35,42)/b36-28-
• InChIKey: HPCNMTRBYMPXFF-DKJXEYTPSA-N
• XLogP: 5.32
• TPSA: 127.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.65
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[2-(methoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[5-[[methyl-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]-2-pyridinyl]urea?

The IUPAC name of (1Z)-1-[3-[2-(methoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[5-[[methyl-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]-2-pyridinyl]urea (CID 126645509) is (1Z)-1-[3-[2-(methoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[5-[[methyl-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]-2-pyridinyl]urea.

What is the SMILES notation for (1Z)-1-[3-[2-(methoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[5-[[methyl-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]-2-pyridinyl]urea?

The canonical SMILES for (1Z)-1-[3-[2-(methoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[5-[[methyl-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]-2-pyridinyl]urea is COCc1ccc(C)cc1N1C(=O)CS/C1=N\C(=O)Nc1ccc(CN(C)c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cn1.

What is the InChIKey of (1Z)-1-[3-[2-(methoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[5-[[methyl-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]-2-pyridinyl]urea?

The InChIKey is HPCNMTRBYMPXFF-DKJXEYTPSA-N. The full InChI is InChI=1S/C29H27F3N8O4S/c1-18-4-6-20(15-43-3)23(12-18)40-25(41)16-45-28(40)36-27(42)35-24-11-5-19(13-33-24)14-38(2)26-34-17-39(37-26)21-7-9-22(10-8-21)44-29(30,31)32/h4-13,17H,14-16H2,1-3H3,(H,33,35,42)/b36-28-.

What are the key properties of (1Z)-1-[3-[2-(methoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[5-[[methyl-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]-2-pyridinyl]urea?

(1Z)-1-[3-[2-(methoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[5-[[methyl-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]-2-pyridinyl]urea has a molecular weight of 640.65 g/mol, XLogP of 5.32, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-1-[3-[2-(methoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[5-[[methyl-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]-2-pyridinyl]urea is sourced from PubChem (CID 126645509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).