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

C27H27ClN2O8S — CID 126161849

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

butyl 2-chloro-5-[[2-[(5Z)-5-[[4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (PubChem CID 126161849) has the molecular formula C27H27ClN2O8S and a molecular weight of 575.04 g/mol. Its IUPAC name is butyl 2-chloro-5-[[2-[(5Z)-5-[[4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: butyl 2-chloro-5-[[2-[(5Z)-5-[[4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• PubChem CID: 126161849
• Molecular Formula: C27H27ClN2O8S
• Molecular Weight: 575.04 g/mol
• Exact Mass: 574.12
• IUPAC Name: butyl 2-chloro-5-[[2-[(5Z)-5-[[4-(2-ethoxy-2-oxoethoxy)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(OCC(=O)OCC)cc3)C2=O)ccc1Cl
• InChI: InChI=1S/C27H27ClN2O8S/c1-3-5-12-37-26(34)20-14-18(8-11-21(20)28)29-23(31)15-30-25(33)22(39-27(30)35)13-17-6-9-19(10-7-17)38-16-24(32)36-4-2/h6-11,13-14H,3-5,12,15-16H2,1-2H3,(H,29,31)/b22-13-
• InChIKey: QGWSJGQEWRKGIP-XKZIYDEJSA-N
• XLogP: 4.91
• TPSA: 128.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.04
LogP ≤ 5	4.91
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': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl 2-chloro-5-[[2-[(5Z)-5-[[4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The IUPAC name of butyl 2-chloro-5-[[2-[(5Z)-5-[[4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (CID 126161849) is butyl 2-chloro-5-[[2-[(5Z)-5-[[4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

What is the SMILES notation for butyl 2-chloro-5-[[2-[(5Z)-5-[[4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The canonical SMILES for butyl 2-chloro-5-[[2-[(5Z)-5-[[4-(2-ethoxy-2-oxoethoxy)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(OCC(=O)OCC)cc3)C2=O)ccc1Cl.

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

The InChIKey is QGWSJGQEWRKGIP-XKZIYDEJSA-N. The full InChI is InChI=1S/C27H27ClN2O8S/c1-3-5-12-37-26(34)20-14-18(8-11-21(20)28)29-23(31)15-30-25(33)22(39-27(30)35)13-17-6-9-19(10-7-17)38-16-24(32)36-4-2/h6-11,13-14H,3-5,12,15-16H2,1-2H3,(H,29,31)/b22-13-.

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

butyl 2-chloro-5-[[2-[(5Z)-5-[[4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate has a molecular weight of 575.04 g/mol, XLogP of 4.91, 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-[(5Z)-5-[[4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 126161849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).