(2Z)-2-[(E)-[(E)-2-methyl-3-[2-[4-(trifluoromethoxy)anilino]pyrimidin-5-yl]prop-2-enylidene]hydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one

C27H25F3N6O2S — CID 135122689

About (2Z)-2-[(E)-[(E)-2-methyl-3-[2-[4-(trifluoromethoxy)anilino]pyrimidin-5-yl]prop-2-enylidene]hydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one

(2Z)-2-[(E)-[(E)-2-methyl-3-[2-[4-(trifluoromethoxy)anilino]pyrimidin-5-yl]prop-2-enylidene]hydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one (PubChem CID 135122689) has the molecular formula C27H25F3N6O2S and a molecular weight of 554.60 g/mol. Its IUPAC name is (2Z)-2-[(E)-[(E)-2-methyl-3-[2-[4-(trifluoromethoxy)anilino]pyrimidin-5-yl]prop-2-enylidene]hydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2Z)-2-[(E)-[(E)-2-methyl-3-[2-[4-(trifluoromethoxy)anilino]pyrimidin-5-yl]prop-2-enylidene]hydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one
• PubChem CID: 135122689
• Molecular Formula: C27H25F3N6O2S
• Molecular Weight: 554.60 g/mol
• Exact Mass: 554.17
• IUPAC Name: (2Z)-2-[(E)-[(E)-2-methyl-3-[2-[4-(trifluoromethoxy)anilino]pyrimidin-5-yl]prop-2-enylidene]hydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one
• SMILES: CC(/C=N/N=C1\SCC(=O)N1c1ccccc1C(C)C)=C\c1cnc(Nc2ccc(OC(F)(F)F)cc2)nc1
• InChI: InChI=1S/C27H25F3N6O2S/c1-17(2)22-6-4-5-7-23(22)36-24(37)16-39-26(36)35-33-13-18(3)12-19-14-31-25(32-15-19)34-20-8-10-21(11-9-20)38-27(28,29)30/h4-15,17H,16H2,1-3H3,(H,31,32,34)/b18-12+,33-13+,35-26-
• InChIKey: OWMODPQPLIQZOI-YAJGWHOLSA-N
• XLogP: 6.77
• TPSA: 92.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.60
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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)-2-[(E)-[(E)-2-methyl-3-[2-[4-(trifluoromethoxy)anilino]pyrimidin-5-yl]prop-2-enylidene]hydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one?

The IUPAC name of (2Z)-2-[(E)-[(E)-2-methyl-3-[2-[4-(trifluoromethoxy)anilino]pyrimidin-5-yl]prop-2-enylidene]hydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one (CID 135122689) is (2Z)-2-[(E)-[(E)-2-methyl-3-[2-[4-(trifluoromethoxy)anilino]pyrimidin-5-yl]prop-2-enylidene]hydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one.

What is the SMILES notation for (2Z)-2-[(E)-[(E)-2-methyl-3-[2-[4-(trifluoromethoxy)anilino]pyrimidin-5-yl]prop-2-enylidene]hydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one?

The canonical SMILES for (2Z)-2-[(E)-[(E)-2-methyl-3-[2-[4-(trifluoromethoxy)anilino]pyrimidin-5-yl]prop-2-enylidene]hydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one is CC(/C=N/N=C1\SCC(=O)N1c1ccccc1C(C)C)=C\c1cnc(Nc2ccc(OC(F)(F)F)cc2)nc1.

What is the InChIKey of (2Z)-2-[(E)-[(E)-2-methyl-3-[2-[4-(trifluoromethoxy)anilino]pyrimidin-5-yl]prop-2-enylidene]hydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one?

The InChIKey is OWMODPQPLIQZOI-YAJGWHOLSA-N. The full InChI is InChI=1S/C27H25F3N6O2S/c1-17(2)22-6-4-5-7-23(22)36-24(37)16-39-26(36)35-33-13-18(3)12-19-14-31-25(32-15-19)34-20-8-10-21(11-9-20)38-27(28,29)30/h4-15,17H,16H2,1-3H3,(H,31,32,34)/b18-12+,33-13+,35-26-.

What are the key properties of (2Z)-2-[(E)-[(E)-2-methyl-3-[2-[4-(trifluoromethoxy)anilino]pyrimidin-5-yl]prop-2-enylidene]hydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one?

(2Z)-2-[(E)-[(E)-2-methyl-3-[2-[4-(trifluoromethoxy)anilino]pyrimidin-5-yl]prop-2-enylidene]hydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one has a molecular weight of 554.60 g/mol, XLogP of 6.77, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(E)-[(E)-2-methyl-3-[2-[4-(trifluoromethoxy)anilino]pyrimidin-5-yl]prop-2-enylidene]hydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 135122689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).