ethyl 5-[[2-[(5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate

C25H25ClN2O6S — CID 126179160

About ethyl 5-[[2-[(5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate

ethyl 5-[[2-[(5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate (PubChem CID 126179160) has the molecular formula C25H25ClN2O6S and a molecular weight of 517.00 g/mol. Its IUPAC name is ethyl 5-[[2-[(5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate.

Molecular Properties

• Compound Name: ethyl 5-[[2-[(5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate
• PubChem CID: 126179160
• Molecular Formula: C25H25ClN2O6S
• Molecular Weight: 517.00 g/mol
• Exact Mass: 516.11
• IUPAC Name: ethyl 5-[[2-[(5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate
• SMILES: CCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3O[C@H](C)CC)C2=O)ccc1Cl
• InChI: InChI=1S/C25H25ClN2O6S/c1-4-15(3)34-20-9-7-6-8-16(20)12-21-23(30)28(25(32)35-21)14-22(29)27-17-10-11-19(26)18(13-17)24(31)33-5-2/h6-13,15H,4-5,14H2,1-3H3,(H,27,29)/b21-12+/t15-/m1/s1
• InChIKey: GIUWQYHESMWUAM-VRCTWVPOSA-N
• XLogP: 5.37
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.00
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 5-[[2-[(5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate?

The IUPAC name of ethyl 5-[[2-[(5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate (CID 126179160) is ethyl 5-[[2-[(5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate.

What is the SMILES notation for ethyl 5-[[2-[(5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate?

The canonical SMILES for ethyl 5-[[2-[(5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate is CCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3O[C@H](C)CC)C2=O)ccc1Cl.

What is the InChIKey of ethyl 5-[[2-[(5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate?

The InChIKey is GIUWQYHESMWUAM-VRCTWVPOSA-N. The full InChI is InChI=1S/C25H25ClN2O6S/c1-4-15(3)34-20-9-7-6-8-16(20)12-21-23(30)28(25(32)35-21)14-22(29)27-17-10-11-19(26)18(13-17)24(31)33-5-2/h6-13,15H,4-5,14H2,1-3H3,(H,27,29)/b21-12+/t15-/m1/s1.

What are the key properties of ethyl 5-[[2-[(5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate?

ethyl 5-[[2-[(5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate has a molecular weight of 517.00 g/mol, XLogP of 5.37, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[[2-[(5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate is sourced from PubChem (CID 126179160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).