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

C29H23ClN4O10S — CID 126158592

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

butyl 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 126158592) has the molecular formula C29H23ClN4O10S and a molecular weight of 655.04 g/mol. Its IUPAC name is butyl 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: butyl 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: 126158592
• Molecular Formula: C29H23ClN4O10S
• Molecular Weight: 655.04 g/mol
• Exact Mass: 654.08
• IUPAC Name: butyl 2-chloro-5-[[2-[(5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• SMILES: CCCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C2=O)ccc1Cl
• InChI: InChI=1S/C29H23ClN4O10S/c1-2-3-12-43-28(37)20-14-18(8-10-21(20)30)31-26(35)16-32-27(36)25(45-29(32)38)13-17-6-4-5-7-23(17)44-24-11-9-19(33(39)40)15-22(24)34(41)42/h4-11,13-15H,2-3,12,16H2,1H3,(H,31,35)/b25-13+
• InChIKey: DZGSMWHTRNYNJY-DHRITJCHSA-N
• XLogP: 6.58
• TPSA: 188.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	655.04
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl 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 butyl 2-chloro-5-[[2-[(5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (CID 126158592) is butyl 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 butyl 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 butyl 2-chloro-5-[[2-[(5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is CCCCOC(=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 butyl 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 DZGSMWHTRNYNJY-DHRITJCHSA-N. The full InChI is InChI=1S/C29H23ClN4O10S/c1-2-3-12-43-28(37)20-14-18(8-10-21(20)30)31-26(35)16-32-27(36)25(45-29(32)38)13-17-6-4-5-7-23(17)44-24-11-9-19(33(39)40)15-22(24)34(41)42/h4-11,13-15H,2-3,12,16H2,1H3,(H,31,35)/b25-13+.

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

butyl 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 655.04 g/mol, XLogP of 6.58, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 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 126158592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).