ethyl 5-[5-[(E)-[3-[2-[(2S)-butan-2-yl]oxy-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoate

C23H22ClNO7S — CID 126220345

About ethyl 5-[5-[(E)-[3-[2-[(2S)-butan-2-yl]oxy-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoate

ethyl 5-[5-[(E)-[3-[2-[(2S)-butan-2-yl]oxy-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoate (PubChem CID 126220345) has the molecular formula C23H22ClNO7S and a molecular weight of 491.95 g/mol. Its IUPAC name is ethyl 5-[5-[(E)-[3-[2-[(2S)-butan-2-yl]oxy-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoate.

Molecular Properties

• Compound Name: ethyl 5-[5-[(E)-[3-[2-[(2S)-butan-2-yl]oxy-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoate
• PubChem CID: 126220345
• Molecular Formula: C23H22ClNO7S
• Molecular Weight: 491.95 g/mol
• Exact Mass: 491.08
• IUPAC Name: ethyl 5-[5-[(E)-[3-[2-[(2S)-butan-2-yl]oxy-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoate
• SMILES: CCOC(=O)c1cc(-c2ccc(/C=C3/SC(=O)N(CC(=O)O[C@@H](C)CC)C3=O)o2)ccc1Cl
• InChI: InChI=1S/C23H22ClNO7S/c1-4-13(3)31-20(26)12-25-21(27)19(33-23(25)29)11-15-7-9-18(32-15)14-6-8-17(24)16(10-14)22(28)30-5-2/h6-11,13H,4-5,12H2,1-3H3/b19-11+/t13-/m0/s1
• InChIKey: WGQBZZPULHVPEY-MDBUFAAASA-N
• XLogP: 5.15
• TPSA: 103.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.95
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
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 5-[5-[(E)-[3-[2-[(2S)-butan-2-yl]oxy-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoate?

The IUPAC name of ethyl 5-[5-[(E)-[3-[2-[(2S)-butan-2-yl]oxy-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoate (CID 126220345) is ethyl 5-[5-[(E)-[3-[2-[(2S)-butan-2-yl]oxy-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoate.

What is the SMILES notation for ethyl 5-[5-[(E)-[3-[2-[(2S)-butan-2-yl]oxy-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoate?

The canonical SMILES for ethyl 5-[5-[(E)-[3-[2-[(2S)-butan-2-yl]oxy-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoate is CCOC(=O)c1cc(-c2ccc(/C=C3/SC(=O)N(CC(=O)O[C@@H](C)CC)C3=O)o2)ccc1Cl.

What is the InChIKey of ethyl 5-[5-[(E)-[3-[2-[(2S)-butan-2-yl]oxy-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoate?

The InChIKey is WGQBZZPULHVPEY-MDBUFAAASA-N. The full InChI is InChI=1S/C23H22ClNO7S/c1-4-13(3)31-20(26)12-25-21(27)19(33-23(25)29)11-15-7-9-18(32-15)14-6-8-17(24)16(10-14)22(28)30-5-2/h6-11,13H,4-5,12H2,1-3H3/b19-11+/t13-/m0/s1.

What are the key properties of ethyl 5-[5-[(E)-[3-[2-[(2S)-butan-2-yl]oxy-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoate?

ethyl 5-[5-[(E)-[3-[2-[(2S)-butan-2-yl]oxy-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoate has a molecular weight of 491.95 g/mol, XLogP of 5.15, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[5-[(E)-[3-[2-[(2S)-butan-2-yl]oxy-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoate is sourced from PubChem (CID 126220345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).