(2Z)-3-(2,6-diethoxyphenyl)-2-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one

C29H25F3N6O4S — CID 88853798

About (2Z)-3-(2,6-diethoxyphenyl)-2-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one

(2Z)-3-(2,6-diethoxyphenyl)-2-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 88853798) has the molecular formula C29H25F3N6O4S and a molecular weight of 610.62 g/mol. Its IUPAC name is (2Z)-3-(2,6-diethoxyphenyl)-2-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2Z)-3-(2,6-diethoxyphenyl)-2-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
• PubChem CID: 88853798
• Molecular Formula: C29H25F3N6O4S
• Molecular Weight: 610.62 g/mol
• Exact Mass: 610.16
• IUPAC Name: (2Z)-3-(2,6-diethoxyphenyl)-2-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
• SMILES: CCOc1cccc(OCC)c1N1C(=O)CS/C1=N\N=C\c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C29H25F3N6O4S/c1-3-40-23-6-5-7-24(41-4-2)26(23)38-25(39)17-43-28(38)35-34-16-19-8-10-20(11-9-19)27-33-18-37(36-27)21-12-14-22(15-13-21)42-29(30,31)32/h5-16,18H,3-4,17H2,1-2H3/b34-16+,35-28-
• InChIKey: FVUPXBSCAXSYPM-YYRQEJHOSA-N
• XLogP: 6.10
• TPSA: 103.43 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.62
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-(2,6-diethoxyphenyl)-2-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (2Z)-3-(2,6-diethoxyphenyl)-2-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 88853798) is (2Z)-3-(2,6-diethoxyphenyl)-2-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (2Z)-3-(2,6-diethoxyphenyl)-2-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (2Z)-3-(2,6-diethoxyphenyl)-2-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one is CCOc1cccc(OCC)c1N1C(=O)CS/C1=N\N=C\c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

What is the InChIKey of (2Z)-3-(2,6-diethoxyphenyl)-2-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?

The InChIKey is FVUPXBSCAXSYPM-YYRQEJHOSA-N. The full InChI is InChI=1S/C29H25F3N6O4S/c1-3-40-23-6-5-7-24(41-4-2)26(23)38-25(39)17-43-28(38)35-34-16-19-8-10-20(11-9-19)27-33-18-37(36-27)21-12-14-22(15-13-21)42-29(30,31)32/h5-16,18H,3-4,17H2,1-2H3/b34-16+,35-28-.

What are the key properties of (2Z)-3-(2,6-diethoxyphenyl)-2-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?

(2Z)-3-(2,6-diethoxyphenyl)-2-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 610.62 g/mol, XLogP of 6.10, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-3-(2,6-diethoxyphenyl)-2-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 88853798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).