(1E)-1-[3-(4-methoxy-2-methylphenyl)-2-oxo-1,3-thiazolidin-4-ylidene]-3-[2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea

C29H25F3N6O4S — CID 129289630

About (1E)-1-[3-(4-methoxy-2-methylphenyl)-2-oxo-1,3-thiazolidin-4-ylidene]-3-[2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea

(1E)-1-[3-(4-methoxy-2-methylphenyl)-2-oxo-1,3-thiazolidin-4-ylidene]-3-[2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea (PubChem CID 129289630) has the molecular formula C29H25F3N6O4S and a molecular weight of 610.62 g/mol. Its IUPAC name is (1E)-1-[3-(4-methoxy-2-methylphenyl)-2-oxo-1,3-thiazolidin-4-ylidene]-3-[2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea.

Molecular Properties

• Compound Name: (1E)-1-[3-(4-methoxy-2-methylphenyl)-2-oxo-1,3-thiazolidin-4-ylidene]-3-[2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea
• PubChem CID: 129289630
• Molecular Formula: C29H25F3N6O4S
• Molecular Weight: 610.62 g/mol
• Exact Mass: 610.16
• IUPAC Name: (1E)-1-[3-(4-methoxy-2-methylphenyl)-2-oxo-1,3-thiazolidin-4-ylidene]-3-[2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea
• SMILES: COc1ccc(N2C(=O)SC/C2=N\C(=O)NCCc2cccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)c2)c(C)c1
• InChI: InChI=1S/C29H25F3N6O4S/c1-18-14-23(41-2)10-11-24(18)38-25(16-43-28(38)40)35-27(39)33-13-12-19-4-3-5-20(15-19)26-34-17-37(36-26)21-6-8-22(9-7-21)42-29(30,31)32/h3-11,14-15,17H,12-13,16H2,1-2H3,(H,33,39)/b35-25+
• InChIKey: SZXVQTSNFDYVKS-KVQDIILNSA-N
• XLogP: 6.17
• TPSA: 110.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.62
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1E)-1-[3-(4-methoxy-2-methylphenyl)-2-oxo-1,3-thiazolidin-4-ylidene]-3-[2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea?

The IUPAC name of (1E)-1-[3-(4-methoxy-2-methylphenyl)-2-oxo-1,3-thiazolidin-4-ylidene]-3-[2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea (CID 129289630) is (1E)-1-[3-(4-methoxy-2-methylphenyl)-2-oxo-1,3-thiazolidin-4-ylidene]-3-[2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea.

What is the SMILES notation for (1E)-1-[3-(4-methoxy-2-methylphenyl)-2-oxo-1,3-thiazolidin-4-ylidene]-3-[2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea?

The canonical SMILES for (1E)-1-[3-(4-methoxy-2-methylphenyl)-2-oxo-1,3-thiazolidin-4-ylidene]-3-[2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea is COc1ccc(N2C(=O)SC/C2=N\C(=O)NCCc2cccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)c2)c(C)c1.

What is the InChIKey of (1E)-1-[3-(4-methoxy-2-methylphenyl)-2-oxo-1,3-thiazolidin-4-ylidene]-3-[2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea?

The InChIKey is SZXVQTSNFDYVKS-KVQDIILNSA-N. The full InChI is InChI=1S/C29H25F3N6O4S/c1-18-14-23(41-2)10-11-24(18)38-25(16-43-28(38)40)35-27(39)33-13-12-19-4-3-5-20(15-19)26-34-17-37(36-26)21-6-8-22(9-7-21)42-29(30,31)32/h3-11,14-15,17H,12-13,16H2,1-2H3,(H,33,39)/b35-25+.

What are the key properties of (1E)-1-[3-(4-methoxy-2-methylphenyl)-2-oxo-1,3-thiazolidin-4-ylidene]-3-[2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea?

(1E)-1-[3-(4-methoxy-2-methylphenyl)-2-oxo-1,3-thiazolidin-4-ylidene]-3-[2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea has a molecular weight of 610.62 g/mol, XLogP of 6.17, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1E)-1-[3-(4-methoxy-2-methylphenyl)-2-oxo-1,3-thiazolidin-4-ylidene]-3-[2-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea is sourced from PubChem (CID 129289630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).