ethyl 2-[2-chloro-4-[(Z)-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate

C24H22Cl2N2O7S — CID 126190762

About ethyl 2-[2-chloro-4-[(Z)-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate

ethyl 2-[2-chloro-4-[(Z)-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate (PubChem CID 126190762) has the molecular formula C24H22Cl2N2O7S and a molecular weight of 553.42 g/mol. Its IUPAC name is ethyl 2-[2-chloro-4-[(Z)-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-chloro-4-[(Z)-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate
• PubChem CID: 126190762
• Molecular Formula: C24H22Cl2N2O7S
• Molecular Weight: 553.42 g/mol
• Exact Mass: 552.05
• IUPAC Name: ethyl 2-[2-chloro-4-[(Z)-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate
• SMILES: CCOC(=O)COc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)c(Cl)c3)C2=O)cc1OC
• InChI: InChI=1S/C24H22Cl2N2O7S/c1-4-34-21(30)12-35-22-17(26)7-14(8-18(22)33-3)9-19-23(31)28(24(32)36-19)11-20(29)27-15-6-5-13(2)16(25)10-15/h5-10H,4,11-12H2,1-3H3,(H,27,29)/b19-9-
• InChIKey: YPKAFDFHOBUVBS-OCKHKDLRSA-N
• XLogP: 4.93
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.42
LogP ≤ 5	4.93
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 2-[2-chloro-4-[(Z)-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate?

The IUPAC name of ethyl 2-[2-chloro-4-[(Z)-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate (CID 126190762) is ethyl 2-[2-chloro-4-[(Z)-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate.

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

The canonical SMILES for ethyl 2-[2-chloro-4-[(Z)-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate is CCOC(=O)COc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)c(Cl)c3)C2=O)cc1OC.

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

The InChIKey is YPKAFDFHOBUVBS-OCKHKDLRSA-N. The full InChI is InChI=1S/C24H22Cl2N2O7S/c1-4-34-21(30)12-35-22-17(26)7-14(8-18(22)33-3)9-19-23(31)28(24(32)36-19)11-20(29)27-15-6-5-13(2)16(25)10-15/h5-10H,4,11-12H2,1-3H3,(H,27,29)/b19-9-.

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

ethyl 2-[2-chloro-4-[(Z)-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate has a molecular weight of 553.42 g/mol, XLogP of 4.93, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-chloro-4-[(Z)-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate is sourced from PubChem (CID 126190762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).