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

C28H29ClN2O9S — CID 126362606

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

propyl 2-chloro-5-[[2-[(5Z)-5-[[3-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (PubChem CID 126362606) has the molecular formula C28H29ClN2O9S and a molecular weight of 605.07 g/mol. Its IUPAC name is propyl 2-chloro-5-[[2-[(5Z)-5-[[3-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: propyl 2-chloro-5-[[2-[(5Z)-5-[[3-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• PubChem CID: 126362606
• Molecular Formula: C28H29ClN2O9S
• Molecular Weight: 605.07 g/mol
• Exact Mass: 604.13
• IUPAC Name: propyl 2-chloro-5-[[2-[(5Z)-5-[[3-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• SMILES: CCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC(=O)OCC)c(OCC)c3)C2=O)ccc1Cl
• InChI: InChI=1S/C28H29ClN2O9S/c1-4-11-39-27(35)19-14-18(8-9-20(19)29)30-24(32)15-31-26(34)23(41-28(31)36)13-17-7-10-21(22(12-17)37-5-2)40-16-25(33)38-6-3/h7-10,12-14H,4-6,11,15-16H2,1-3H3,(H,30,32)/b23-13-
• InChIKey: QDBBQVOPBUNWOJ-QRVIBDJDSA-N
• XLogP: 4.92
• TPSA: 137.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.07
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of propyl 2-chloro-5-[[2-[(5Z)-5-[[3-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (CID 126362606) is propyl 2-chloro-5-[[2-[(5Z)-5-[[3-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

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

The canonical SMILES for propyl 2-chloro-5-[[2-[(5Z)-5-[[3-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is CCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC(=O)OCC)c(OCC)c3)C2=O)ccc1Cl.

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

The InChIKey is QDBBQVOPBUNWOJ-QRVIBDJDSA-N. The full InChI is InChI=1S/C28H29ClN2O9S/c1-4-11-39-27(35)19-14-18(8-9-20(19)29)30-24(32)15-31-26(34)23(41-28(31)36)13-17-7-10-21(22(12-17)37-5-2)40-16-25(33)38-6-3/h7-10,12-14H,4-6,11,15-16H2,1-3H3,(H,30,32)/b23-13-.

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

propyl 2-chloro-5-[[2-[(5Z)-5-[[3-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate has a molecular weight of 605.07 g/mol, XLogP of 4.92, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 2-chloro-5-[[2-[(5Z)-5-[[3-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 126362606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).