ethyl 3-[[3-ethyl-5-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

C26H29N5O5S — CID 3583617

About ethyl 3-[[3-ethyl-5-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

ethyl 3-[[3-ethyl-5-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 3583617) has the molecular formula C26H29N5O5S and a molecular weight of 523.62 g/mol. Its IUPAC name is ethyl 3-[[3-ethyl-5-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 3-[[3-ethyl-5-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• PubChem CID: 3583617
• Molecular Formula: C26H29N5O5S
• Molecular Weight: 523.62 g/mol
• Exact Mass: 523.19
• IUPAC Name: ethyl 3-[[3-ethyl-5-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• SMILES: CCOC(=O)c1cccc(/N=C2/SC(=Cc3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)C(=O)N2CC)c1
• InChI: InChI=1S/C26H29N5O5S/c1-4-30-24(32)23(37-26(30)27-20-8-6-7-18(15-20)25(33)36-5-2)17-19-16-21(31(34)35)9-10-22(19)29-13-11-28(3)12-14-29/h6-10,15-17H,4-5,11-14H2,1-3H3/b23-17?,27-26+
• InChIKey: NKAYJPGXFVZPDL-PWNCSSMOSA-N
• XLogP: 4.15
• TPSA: 108.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.62
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-ethyl-5-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The IUPAC name of ethyl 3-[[3-ethyl-5-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 3583617) is ethyl 3-[[3-ethyl-5-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

What is the SMILES notation for ethyl 3-[[3-ethyl-5-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The canonical SMILES for ethyl 3-[[3-ethyl-5-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is CCOC(=O)c1cccc(/N=C2/SC(=Cc3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)C(=O)N2CC)c1.

What is the InChIKey of ethyl 3-[[3-ethyl-5-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The InChIKey is NKAYJPGXFVZPDL-PWNCSSMOSA-N. The full InChI is InChI=1S/C26H29N5O5S/c1-4-30-24(32)23(37-26(30)27-20-8-6-7-18(15-20)25(33)36-5-2)17-19-16-21(31(34)35)9-10-22(19)29-13-11-28(3)12-14-29/h6-10,15-17H,4-5,11-14H2,1-3H3/b23-17?,27-26+.

What are the key properties of ethyl 3-[[3-ethyl-5-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

ethyl 3-[[3-ethyl-5-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 523.62 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[3-ethyl-5-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 3583617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).