ethyl 2-[2,6-dichloro-4-[(Z)-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

C24H22Cl2N2O6S — CID 126156680

About ethyl 2-[2,6-dichloro-4-[(Z)-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

ethyl 2-[2,6-dichloro-4-[(Z)-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (PubChem CID 126156680) has the molecular formula C24H22Cl2N2O6S and a molecular weight of 537.42 g/mol. Its IUPAC name is ethyl 2-[2,6-dichloro-4-[(Z)-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2,6-dichloro-4-[(Z)-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
• PubChem CID: 126156680
• Molecular Formula: C24H22Cl2N2O6S
• Molecular Weight: 537.42 g/mol
• Exact Mass: 536.06
• IUPAC Name: ethyl 2-[2,6-dichloro-4-[(Z)-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
• SMILES: CCOC(=O)COc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)cc1Cl
• InChI: InChI=1S/C24H22Cl2N2O6S/c1-4-33-20(30)12-34-22-16(25)8-15(9-17(22)26)10-18-23(31)28(24(32)35-18)11-19(29)27-21-13(2)6-5-7-14(21)3/h5-10H,4,11-12H2,1-3H3,(H,27,29)/b18-10-
• InChIKey: BQTXZYPHDMIXAV-ZDLGFXPLSA-N
• XLogP: 5.23
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.42
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,6-dichloro-4-[(Z)-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

The IUPAC name of ethyl 2-[2,6-dichloro-4-[(Z)-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (CID 126156680) is ethyl 2-[2,6-dichloro-4-[(Z)-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

What is the SMILES notation for ethyl 2-[2,6-dichloro-4-[(Z)-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

The canonical SMILES for ethyl 2-[2,6-dichloro-4-[(Z)-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is CCOC(=O)COc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)cc1Cl.

What is the InChIKey of ethyl 2-[2,6-dichloro-4-[(Z)-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

The InChIKey is BQTXZYPHDMIXAV-ZDLGFXPLSA-N. The full InChI is InChI=1S/C24H22Cl2N2O6S/c1-4-33-20(30)12-34-22-16(25)8-15(9-17(22)26)10-18-23(31)28(24(32)35-18)11-19(29)27-21-13(2)6-5-7-14(21)3/h5-10H,4,11-12H2,1-3H3,(H,27,29)/b18-10-.

What are the key properties of ethyl 2-[2,6-dichloro-4-[(Z)-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

ethyl 2-[2,6-dichloro-4-[(Z)-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate has a molecular weight of 537.42 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2,6-dichloro-4-[(Z)-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 126156680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).