ethyl (2S)-2-[(5E)-5-[[4-(2-anilino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

C24H23ClN2O7S — CID 126026060

About ethyl (2S)-2-[(5E)-5-[[4-(2-anilino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

ethyl (2S)-2-[(5E)-5-[[4-(2-anilino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (PubChem CID 126026060) has the molecular formula C24H23ClN2O7S and a molecular weight of 518.98 g/mol. Its IUPAC name is ethyl (2S)-2-[(5E)-5-[[4-(2-anilino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[(5E)-5-[[4-(2-anilino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
• PubChem CID: 126026060
• Molecular Formula: C24H23ClN2O7S
• Molecular Weight: 518.98 g/mol
• Exact Mass: 518.09
• IUPAC Name: ethyl (2S)-2-[(5E)-5-[[4-(2-anilino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]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)Nc3ccccc3)c(OC)c2)C1=O
• InChI: InChI=1S/C24H23ClN2O7S/c1-4-33-23(30)14(2)27-22(29)19(35-24(27)31)12-15-10-17(25)21(18(11-15)32-3)34-13-20(28)26-16-8-6-5-7-9-16/h5-12,14H,4,13H2,1-3H3,(H,26,28)/b19-12+/t14-/m0/s1
• InChIKey: ZJEBUXGVHKIXIA-BXUJETTOSA-N
• XLogP: 4.35
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.98
LogP ≤ 5	4.35
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 (2S)-2-[(5E)-5-[[4-(2-anilino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?

The IUPAC name of ethyl (2S)-2-[(5E)-5-[[4-(2-anilino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (CID 126026060) is ethyl (2S)-2-[(5E)-5-[[4-(2-anilino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

What is the SMILES notation for ethyl (2S)-2-[(5E)-5-[[4-(2-anilino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?

The canonical SMILES for ethyl (2S)-2-[(5E)-5-[[4-(2-anilino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]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)Nc3ccccc3)c(OC)c2)C1=O.

What is the InChIKey of ethyl (2S)-2-[(5E)-5-[[4-(2-anilino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?

The InChIKey is ZJEBUXGVHKIXIA-BXUJETTOSA-N. The full InChI is InChI=1S/C24H23ClN2O7S/c1-4-33-23(30)14(2)27-22(29)19(35-24(27)31)12-15-10-17(25)21(18(11-15)32-3)34-13-20(28)26-16-8-6-5-7-9-16/h5-12,14H,4,13H2,1-3H3,(H,26,28)/b19-12+/t14-/m0/s1.

What are the key properties of ethyl (2S)-2-[(5E)-5-[[4-(2-anilino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?

ethyl (2S)-2-[(5E)-5-[[4-(2-anilino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 518.98 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[(5E)-5-[[4-(2-anilino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 126026060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).