ethyl (2Z)-2-cyano-2-[(5E)-5-[[3-[3-(dimethylamino)propylcarbamoylamino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate

C23H30N6O4S — CID 58812888

About ethyl (2Z)-2-cyano-2-[(5E)-5-[[3-[3-(dimethylamino)propylcarbamoylamino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate

ethyl (2Z)-2-cyano-2-[(5E)-5-[[3-[3-(dimethylamino)propylcarbamoylamino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 58812888) has the molecular formula C23H30N6O4S and a molecular weight of 486.60 g/mol. Its IUPAC name is ethyl (2Z)-2-cyano-2-[(5E)-5-[[3-[3-(dimethylamino)propylcarbamoylamino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

• Compound Name: ethyl (2Z)-2-cyano-2-[(5E)-5-[[3-[3-(dimethylamino)propylcarbamoylamino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate
• PubChem CID: 58812888
• Molecular Formula: C23H30N6O4S
• Molecular Weight: 486.60 g/mol
• Exact Mass: 486.20
• IUPAC Name: ethyl (2Z)-2-cyano-2-[(5E)-5-[[3-[3-(dimethylamino)propylcarbamoylamino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate
• SMILES: CCOC(=O)/C(C#N)=c1\s/c(=C/Nc2cccc(NC(=O)NCCCN(C)C)c2)c(=O)n1CC
• InChI: InChI=1S/C23H30N6O4S/c1-5-29-20(30)19(34-21(29)18(14-24)22(31)33-6-2)15-26-16-9-7-10-17(13-16)27-23(32)25-11-8-12-28(3)4/h7,9-10,13,15,26H,5-6,8,11-12H2,1-4H3,(H2,25,27,32)/b19-15+,21-18-
• InChIKey: FNUXZNUXHOCWSW-AIEUTJDMSA-N
• XLogP: 1.09
• TPSA: 128.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.60
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-cyano-2-[(5E)-5-[[3-[3-(dimethylamino)propylcarbamoylamino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate?

The IUPAC name of ethyl (2Z)-2-cyano-2-[(5E)-5-[[3-[3-(dimethylamino)propylcarbamoylamino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate (CID 58812888) is ethyl (2Z)-2-cyano-2-[(5E)-5-[[3-[3-(dimethylamino)propylcarbamoylamino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate.

What is the SMILES notation for ethyl (2Z)-2-cyano-2-[(5E)-5-[[3-[3-(dimethylamino)propylcarbamoylamino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate?

The canonical SMILES for ethyl (2Z)-2-cyano-2-[(5E)-5-[[3-[3-(dimethylamino)propylcarbamoylamino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate is CCOC(=O)/C(C#N)=c1\s/c(=C/Nc2cccc(NC(=O)NCCCN(C)C)c2)c(=O)n1CC.

What is the InChIKey of ethyl (2Z)-2-cyano-2-[(5E)-5-[[3-[3-(dimethylamino)propylcarbamoylamino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate?

The InChIKey is FNUXZNUXHOCWSW-AIEUTJDMSA-N. The full InChI is InChI=1S/C23H30N6O4S/c1-5-29-20(30)19(34-21(29)18(14-24)22(31)33-6-2)15-26-16-9-7-10-17(13-16)27-23(32)25-11-8-12-28(3)4/h7,9-10,13,15,26H,5-6,8,11-12H2,1-4H3,(H2,25,27,32)/b19-15+,21-18-.

What are the key properties of ethyl (2Z)-2-cyano-2-[(5E)-5-[[3-[3-(dimethylamino)propylcarbamoylamino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate?

ethyl (2Z)-2-cyano-2-[(5E)-5-[[3-[3-(dimethylamino)propylcarbamoylamino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 486.60 g/mol, XLogP of 1.09, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-2-cyano-2-[(5E)-5-[[3-[3-(dimethylamino)propylcarbamoylamino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 58812888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).