(2Z)-2-cyano-N-(cyanomethyl)-2-[(5E)-3-ethyl-4-oxo-5-[[3-[2-(3-oxopiperazin-1-yl)ethyl]anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetamide

C23H25N7O3S — CID 58796429

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

(2Z)-2-cyano-N-(cyanomethyl)-2-[(5E)-3-ethyl-4-oxo-5-[[3-[2-(3-oxopiperazin-1-yl)ethyl]anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetamide (PubChem CID 58796429) has the molecular formula C23H25N7O3S and a molecular weight of 479.57 g/mol. Its IUPAC name is (2Z)-2-cyano-N-(cyanomethyl)-2-[(5E)-3-ethyl-4-oxo-5-[[3-[2-(3-oxopiperazin-1-yl)ethyl]anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetamide.

Molecular Properties

• Compound Name: (2Z)-2-cyano-N-(cyanomethyl)-2-[(5E)-3-ethyl-4-oxo-5-[[3-[2-(3-oxopiperazin-1-yl)ethyl]anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetamide
• PubChem CID: 58796429
• Molecular Formula: C23H25N7O3S
• Molecular Weight: 479.57 g/mol
• Exact Mass: 479.17
• IUPAC Name: (2Z)-2-cyano-N-(cyanomethyl)-2-[(5E)-3-ethyl-4-oxo-5-[[3-[2-(3-oxopiperazin-1-yl)ethyl]anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetamide
• SMILES: CCn1c(=O)/c(=C\Nc2cccc(CCN3CCNC(=O)C3)c2)s/c1=C(/C#N)C(=O)NCC#N
• InChI: InChI=1S/C23H25N7O3S/c1-2-30-22(33)19(34-23(30)18(13-25)21(32)27-8-7-24)14-28-17-5-3-4-16(12-17)6-10-29-11-9-26-20(31)15-29/h3-5,12,14,28H,2,6,8-11,15H2,1H3,(H,26,31)(H,27,32)/b19-14+,23-18-
• InChIKey: JUYFNLSLHWMHAG-IVSMOVAOSA-N
• XLogP: -0.93
• TPSA: 143.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.57
LogP ≤ 5	-0.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2Z)-2-cyano-N-(cyanomethyl)-2-[(5E)-3-ethyl-4-oxo-5-[[3-[2-(3-oxopiperazin-1-yl)ethyl]anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetamide (CID 58796429) is (2Z)-2-cyano-N-(cyanomethyl)-2-[(5E)-3-ethyl-4-oxo-5-[[3-[2-(3-oxopiperazin-1-yl)ethyl]anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetamide.

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

The canonical SMILES for (2Z)-2-cyano-N-(cyanomethyl)-2-[(5E)-3-ethyl-4-oxo-5-[[3-[2-(3-oxopiperazin-1-yl)ethyl]anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetamide is CCn1c(=O)/c(=C\Nc2cccc(CCN3CCNC(=O)C3)c2)s/c1=C(/C#N)C(=O)NCC#N.

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

The InChIKey is JUYFNLSLHWMHAG-IVSMOVAOSA-N. The full InChI is InChI=1S/C23H25N7O3S/c1-2-30-22(33)19(34-23(30)18(13-25)21(32)27-8-7-24)14-28-17-5-3-4-16(12-17)6-10-29-11-9-26-20(31)15-29/h3-5,12,14,28H,2,6,8-11,15H2,1H3,(H,26,31)(H,27,32)/b19-14+,23-18-.

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

(2Z)-2-cyano-N-(cyanomethyl)-2-[(5E)-3-ethyl-4-oxo-5-[[3-[2-(3-oxopiperazin-1-yl)ethyl]anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetamide has a molecular weight of 479.57 g/mol, XLogP of -0.93, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-cyano-N-(cyanomethyl)-2-[(5E)-3-ethyl-4-oxo-5-[[3-[2-(3-oxopiperazin-1-yl)ethyl]anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetamide is sourced from PubChem (CID 58796429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).