ethyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(2-oxochromen-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate

C24H17ClN2O7S — CID 126280466

About ethyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(2-oxochromen-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate

ethyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(2-oxochromen-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (PubChem CID 126280466) has the molecular formula C24H17ClN2O7S and a molecular weight of 512.93 g/mol. Its IUPAC name is ethyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(2-oxochromen-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(2-oxochromen-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• PubChem CID: 126280466
• Molecular Formula: C24H17ClN2O7S
• Molecular Weight: 512.93 g/mol
• Exact Mass: 512.04
• IUPAC Name: ethyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(2-oxochromen-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• SMILES: CCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3cc4ccccc4oc3=O)C2=O)ccc1Cl
• InChI: InChI=1S/C24H17ClN2O7S/c1-2-33-23(31)16-11-15(7-8-17(16)25)26-20(28)12-27-21(29)19(35-24(27)32)10-14-9-13-5-3-4-6-18(13)34-22(14)30/h3-11H,2,12H2,1H3,(H,26,28)/b19-10+
• InChIKey: COTCQDIGQLPKMD-VXLYETTFSA-N
• XLogP: 4.30
• TPSA: 122.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.93
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(2-oxochromen-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The IUPAC name of ethyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(2-oxochromen-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (CID 126280466) is ethyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(2-oxochromen-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

What is the SMILES notation for ethyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(2-oxochromen-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The canonical SMILES for ethyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(2-oxochromen-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is CCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3cc4ccccc4oc3=O)C2=O)ccc1Cl.

What is the InChIKey of ethyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(2-oxochromen-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The InChIKey is COTCQDIGQLPKMD-VXLYETTFSA-N. The full InChI is InChI=1S/C24H17ClN2O7S/c1-2-33-23(31)16-11-15(7-8-17(16)25)26-20(28)12-27-21(29)19(35-24(27)32)10-14-9-13-5-3-4-6-18(13)34-22(14)30/h3-11H,2,12H2,1H3,(H,26,28)/b19-10+.

What are the key properties of ethyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(2-oxochromen-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

ethyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(2-oxochromen-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate has a molecular weight of 512.93 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-chloro-5-[[2-[(5E)-2,4-dioxo-5-[(2-oxochromen-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 126280466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).