(2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[3-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide

C29H30F3N7O3S — CID 58796107

About (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[3-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide

(2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[3-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 58796107) has the molecular formula C29H30F3N7O3S and a molecular weight of 613.67 g/mol. Its IUPAC name is (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[3-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

• Compound Name: (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[3-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide
• PubChem CID: 58796107
• Molecular Formula: C29H30F3N7O3S
• Molecular Weight: 613.67 g/mol
• Exact Mass: 613.21
• IUPAC Name: (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[3-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide
• SMILES: CCn1c(=O)/c(=C\Nc2cccc(NC(=O)CN3CCN(c4ccccc4)CC3)c2)s/c1=C(/C#N)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C29H30F3N7O3S/c1-2-39-27(42)24(43-28(39)23(16-33)26(41)35-19-29(30,31)32)17-34-20-7-6-8-21(15-20)36-25(40)18-37-11-13-38(14-12-37)22-9-4-3-5-10-22/h3-10,15,17,34H,2,11-14,18-19H2,1H3,(H,35,41)(H,36,40)/b24-17+,28-23-
• InChIKey: KUFDKIBPHCHJEG-BUKFGTNZSA-N
• XLogP: 1.89
• TPSA: 122.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.67
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[3-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide?

The IUPAC name of (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[3-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide (CID 58796107) is (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[3-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide.

What is the SMILES notation for (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[3-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide?

The canonical SMILES for (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[3-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide is CCn1c(=O)/c(=C\Nc2cccc(NC(=O)CN3CCN(c4ccccc4)CC3)c2)s/c1=C(/C#N)C(=O)NCC(F)(F)F.

What is the InChIKey of (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[3-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide?

The InChIKey is KUFDKIBPHCHJEG-BUKFGTNZSA-N. The full InChI is InChI=1S/C29H30F3N7O3S/c1-2-39-27(42)24(43-28(39)23(16-33)26(41)35-19-29(30,31)32)17-34-20-7-6-8-21(15-20)36-25(40)18-37-11-13-38(14-12-37)22-9-4-3-5-10-22/h3-10,15,17,34H,2,11-14,18-19H2,1H3,(H,35,41)(H,36,40)/b24-17+,28-23-.

What are the key properties of (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[3-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide?

(2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[3-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 613.67 g/mol, XLogP of 1.89, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[3-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 58796107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).