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

C26H17ClN4O10S — CID 126160386

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

methyl 2-chloro-5-[[2-[(5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (PubChem CID 126160386) has the molecular formula C26H17ClN4O10S and a molecular weight of 612.96 g/mol. Its IUPAC name is methyl 2-chloro-5-[[2-[(5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 2-chloro-5-[[2-[(5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• PubChem CID: 126160386
• Molecular Formula: C26H17ClN4O10S
• Molecular Weight: 612.96 g/mol
• Exact Mass: 612.04
• IUPAC Name: methyl 2-chloro-5-[[2-[(5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• SMILES: COC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C2=O)ccc1Cl
• InChI: InChI=1S/C26H17ClN4O10S/c1-40-25(34)17-11-15(6-8-18(17)27)28-23(32)13-29-24(33)22(42-26(29)35)10-14-4-2-3-5-20(14)41-21-9-7-16(30(36)37)12-19(21)31(38)39/h2-12H,13H2,1H3,(H,28,32)/b22-10+
• InChIKey: JSIWBYFCIYNJND-LSHDLFTRSA-N
• XLogP: 5.41
• TPSA: 188.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	612.96
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 methyl 2-chloro-5-[[2-[(5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The IUPAC name of methyl 2-chloro-5-[[2-[(5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (CID 126160386) is methyl 2-chloro-5-[[2-[(5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

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

The canonical SMILES for methyl 2-chloro-5-[[2-[(5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is COC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C2=O)ccc1Cl.

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

The InChIKey is JSIWBYFCIYNJND-LSHDLFTRSA-N. The full InChI is InChI=1S/C26H17ClN4O10S/c1-40-25(34)17-11-15(6-8-18(17)27)28-23(32)13-29-24(33)22(42-26(29)35)10-14-4-2-3-5-20(14)41-21-9-7-16(30(36)37)12-19(21)31(38)39/h2-12H,13H2,1H3,(H,28,32)/b22-10+.

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

methyl 2-chloro-5-[[2-[(5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate has a molecular weight of 612.96 g/mol, XLogP of 5.41, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-chloro-5-[[2-[(5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 126160386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).