(2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[3-[2-(4-phenylpiperidin-1-yl)ethyl]anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-prop-2-ynylacetamide

C31H33N5O2S — CID 58796124

About (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[3-[2-(4-phenylpiperidin-1-yl)ethyl]anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-prop-2-ynylacetamide

(2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[3-[2-(4-phenylpiperidin-1-yl)ethyl]anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-prop-2-ynylacetamide (PubChem CID 58796124) has the molecular formula C31H33N5O2S and a molecular weight of 539.71 g/mol. Its IUPAC name is (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[3-[2-(4-phenylpiperidin-1-yl)ethyl]anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-prop-2-ynylacetamide.

Molecular Properties

• Compound Name: (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[3-[2-(4-phenylpiperidin-1-yl)ethyl]anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-prop-2-ynylacetamide
• PubChem CID: 58796124
• Molecular Formula: C31H33N5O2S
• Molecular Weight: 539.71 g/mol
• Exact Mass: 539.24
• IUPAC Name: (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[3-[2-(4-phenylpiperidin-1-yl)ethyl]anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-prop-2-ynylacetamide
• SMILES: C#CCNC(=O)/C(C#N)=c1\s/c(=C/Nc2cccc(CCN3CCC(c4ccccc4)CC3)c2)c(=O)n1CC
• InChI: InChI=1S/C31H33N5O2S/c1-3-16-33-29(37)27(21-32)31-36(4-2)30(38)28(39-31)22-34-26-12-8-9-23(20-26)13-17-35-18-14-25(15-19-35)24-10-6-5-7-11-24/h1,5-12,20,22,25,34H,4,13-19H2,2H3,(H,33,37)/b28-22+,31-27-
• InChIKey: ABQRXPQTACYHIG-RRFZHRRTSA-N
• XLogP: 2.63
• TPSA: 90.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.71
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[3-[2-(4-phenylpiperidin-1-yl)ethyl]anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-prop-2-ynylacetamide?

The IUPAC name of (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[3-[2-(4-phenylpiperidin-1-yl)ethyl]anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-prop-2-ynylacetamide (CID 58796124) is (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[3-[2-(4-phenylpiperidin-1-yl)ethyl]anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-prop-2-ynylacetamide.

What is the SMILES notation for (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[3-[2-(4-phenylpiperidin-1-yl)ethyl]anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-prop-2-ynylacetamide?

The canonical SMILES for (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[3-[2-(4-phenylpiperidin-1-yl)ethyl]anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-prop-2-ynylacetamide is C#CCNC(=O)/C(C#N)=c1\s/c(=C/Nc2cccc(CCN3CCC(c4ccccc4)CC3)c2)c(=O)n1CC.

What is the InChIKey of (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[3-[2-(4-phenylpiperidin-1-yl)ethyl]anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-prop-2-ynylacetamide?

The InChIKey is ABQRXPQTACYHIG-RRFZHRRTSA-N. The full InChI is InChI=1S/C31H33N5O2S/c1-3-16-33-29(37)27(21-32)31-36(4-2)30(38)28(39-31)22-34-26-12-8-9-23(20-26)13-17-35-18-14-25(15-19-35)24-10-6-5-7-11-24/h1,5-12,20,22,25,34H,4,13-19H2,2H3,(H,33,37)/b28-22+,31-27-.

What are the key properties of (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[3-[2-(4-phenylpiperidin-1-yl)ethyl]anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-prop-2-ynylacetamide?

(2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[3-[2-(4-phenylpiperidin-1-yl)ethyl]anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-prop-2-ynylacetamide has a molecular weight of 539.71 g/mol, XLogP of 2.63, 9 rotatable bonds, 2 hydrogen bond donors, and 7 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-phenylpiperidin-1-yl)ethyl]anilino]methylidene]-1,3-thiazolidin-2-ylidene]-N-prop-2-ynylacetamide is sourced from PubChem (CID 58796124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).