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

C21H14Cl3N3O7S — CID 126204309

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

ethyl 2-chloro-5-[[2-[(5Z)-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (PubChem CID 126204309) has the molecular formula C21H14Cl3N3O7S and a molecular weight of 558.78 g/mol. Its IUPAC name is ethyl 2-chloro-5-[[2-[(5Z)-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 2-chloro-5-[[2-[(5Z)-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• PubChem CID: 126204309
• Molecular Formula: C21H14Cl3N3O7S
• Molecular Weight: 558.78 g/mol
• Exact Mass: 556.96
• IUPAC Name: ethyl 2-chloro-5-[[2-[(5Z)-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• SMILES: CCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3cc([N+](=O)[O-])c(Cl)cc3Cl)C2=O)ccc1Cl
• InChI: InChI=1S/C21H14Cl3N3O7S/c1-2-34-20(30)12-7-11(3-4-13(12)22)25-18(28)9-26-19(29)17(35-21(26)31)6-10-5-16(27(32)33)15(24)8-14(10)23/h3-8H,2,9H2,1H3,(H,25,28)/b17-6-
• InChIKey: WRIYZUYDNGBBTP-FMQZQXMHSA-N
• XLogP: 5.41
• TPSA: 135.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.78
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 2-chloro-5-[[2-[(5Z)-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (CID 126204309) is ethyl 2-chloro-5-[[2-[(5Z)-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

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

The canonical SMILES for ethyl 2-chloro-5-[[2-[(5Z)-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is CCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3cc([N+](=O)[O-])c(Cl)cc3Cl)C2=O)ccc1Cl.

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

The InChIKey is WRIYZUYDNGBBTP-FMQZQXMHSA-N. The full InChI is InChI=1S/C21H14Cl3N3O7S/c1-2-34-20(30)12-7-11(3-4-13(12)22)25-18(28)9-26-19(29)17(35-21(26)31)6-10-5-16(27(32)33)15(24)8-14(10)23/h3-8H,2,9H2,1H3,(H,25,28)/b17-6-.

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

ethyl 2-chloro-5-[[2-[(5Z)-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate has a molecular weight of 558.78 g/mol, XLogP of 5.41, 7 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-[(5Z)-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 126204309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).