ethyl (2R)-2-[(5E)-5-[[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

C26H27ClN2O7S — CID 126027072

About ethyl (2R)-2-[(5E)-5-[[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

ethyl (2R)-2-[(5E)-5-[[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (PubChem CID 126027072) has the molecular formula C26H27ClN2O7S and a molecular weight of 547.03 g/mol. Its IUPAC name is ethyl (2R)-2-[(5E)-5-[[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

• Compound Name: ethyl (2R)-2-[(5E)-5-[[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
• PubChem CID: 126027072
• Molecular Formula: C26H27ClN2O7S
• Molecular Weight: 547.03 g/mol
• Exact Mass: 546.12
• IUPAC Name: ethyl (2R)-2-[(5E)-5-[[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
• SMILES: CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)Nc3ccc(C)cc3)c(OCC)c2)C1=O
• InChI: InChI=1S/C26H27ClN2O7S/c1-5-34-20-12-17(13-21-24(31)29(26(33)37-21)16(4)25(32)35-6-2)11-19(27)23(20)36-14-22(30)28-18-9-7-15(3)8-10-18/h7-13,16H,5-6,14H2,1-4H3,(H,28,30)/b21-13+/t16-/m1/s1
• InChIKey: PVCXEZHLUIADFI-WMRWHDLOSA-N
• XLogP: 5.05
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.03
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 ethyl (2R)-2-[(5E)-5-[[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?

The IUPAC name of ethyl (2R)-2-[(5E)-5-[[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (CID 126027072) is ethyl (2R)-2-[(5E)-5-[[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

What is the SMILES notation for ethyl (2R)-2-[(5E)-5-[[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?

The canonical SMILES for ethyl (2R)-2-[(5E)-5-[[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)Nc3ccc(C)cc3)c(OCC)c2)C1=O.

What is the InChIKey of ethyl (2R)-2-[(5E)-5-[[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?

The InChIKey is PVCXEZHLUIADFI-WMRWHDLOSA-N. The full InChI is InChI=1S/C26H27ClN2O7S/c1-5-34-20-12-17(13-21-24(31)29(26(33)37-21)16(4)25(32)35-6-2)11-19(27)23(20)36-14-22(30)28-18-9-7-15(3)8-10-18/h7-13,16H,5-6,14H2,1-4H3,(H,28,30)/b21-13+/t16-/m1/s1.

What are the key properties of ethyl (2R)-2-[(5E)-5-[[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?

ethyl (2R)-2-[(5E)-5-[[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 547.03 g/mol, XLogP of 5.05, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-2-[(5E)-5-[[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 126027072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).