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

C30H26ClN3O8S — CID 126176139

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

butyl 2-chloro-5-[[2-[(5E)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (PubChem CID 126176139) has the molecular formula C30H26ClN3O8S and a molecular weight of 624.07 g/mol. Its IUPAC name is butyl 2-chloro-5-[[2-[(5E)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: butyl 2-chloro-5-[[2-[(5E)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• PubChem CID: 126176139
• Molecular Formula: C30H26ClN3O8S
• Molecular Weight: 624.07 g/mol
• Exact Mass: 623.11
• IUPAC Name: butyl 2-chloro-5-[[2-[(5E)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• SMILES: CCCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)C2=O)ccc1Cl
• InChI: InChI=1S/C30H26ClN3O8S/c1-2-3-14-41-29(37)24-16-21(8-13-25(24)31)32-27(35)17-33-28(36)26(43-30(33)38)15-19-6-11-23(12-7-19)42-18-20-4-9-22(10-5-20)34(39)40/h4-13,15-16H,2-3,14,17-18H2,1H3,(H,32,35)/b26-15+
• InChIKey: RKUKMBXJCHWXJI-CVKSISIWSA-N
• XLogP: 6.46
• TPSA: 145.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.07
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The IUPAC name of butyl 2-chloro-5-[[2-[(5E)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (CID 126176139) is butyl 2-chloro-5-[[2-[(5E)-5-[[4-[(4-nitrophenyl)methoxy]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-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The canonical SMILES for butyl 2-chloro-5-[[2-[(5E)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is CCCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)C2=O)ccc1Cl.

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

The InChIKey is RKUKMBXJCHWXJI-CVKSISIWSA-N. The full InChI is InChI=1S/C30H26ClN3O8S/c1-2-3-14-41-29(37)24-16-21(8-13-25(24)31)32-27(35)17-33-28(36)26(43-30(33)38)15-19-6-11-23(12-7-19)42-18-20-4-9-22(10-5-20)34(39)40/h4-13,15-16H,2-3,14,17-18H2,1H3,(H,32,35)/b26-15+.

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

butyl 2-chloro-5-[[2-[(5E)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate has a molecular weight of 624.07 g/mol, XLogP of 6.46, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 2-chloro-5-[[2-[(5E)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 126176139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).