methyl 4-[[3-[[3-[2-(4-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoate

C27H21ClN2O6S — CID 4284264

About methyl 4-[[3-[[3-[2-(4-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoate

methyl 4-[[3-[[3-[2-(4-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoate (PubChem CID 4284264) has the molecular formula C27H21ClN2O6S and a molecular weight of 536.99 g/mol. Its IUPAC name is methyl 4-[[3-[[3-[2-(4-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[3-[[3-[2-(4-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoate
• PubChem CID: 4284264
• Molecular Formula: C27H21ClN2O6S
• Molecular Weight: 536.99 g/mol
• Exact Mass: 536.08
• IUPAC Name: methyl 4-[[3-[[3-[2-(4-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoate
• SMILES: COC(=O)c1ccc(COc2cccc(C=C3SC(=O)N(CC(=O)Nc4ccc(Cl)cc4)C3=O)c2)cc1
• InChI: InChI=1S/C27H21ClN2O6S/c1-35-26(33)19-7-5-17(6-8-19)16-36-22-4-2-3-18(13-22)14-23-25(32)30(27(34)37-23)15-24(31)29-21-11-9-20(28)10-12-21/h2-14H,15-16H2,1H3,(H,29,31)
• InChIKey: MKMBVMKIKFSMJM-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.99
LogP ≤ 5	5.38
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 methyl 4-[[3-[[3-[2-(4-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoate?

The IUPAC name of methyl 4-[[3-[[3-[2-(4-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoate (CID 4284264) is methyl 4-[[3-[[3-[2-(4-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoate.

What is the SMILES notation for methyl 4-[[3-[[3-[2-(4-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoate?

The canonical SMILES for methyl 4-[[3-[[3-[2-(4-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoate is COC(=O)c1ccc(COc2cccc(C=C3SC(=O)N(CC(=O)Nc4ccc(Cl)cc4)C3=O)c2)cc1.

What is the InChIKey of methyl 4-[[3-[[3-[2-(4-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoate?

The InChIKey is MKMBVMKIKFSMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN2O6S/c1-35-26(33)19-7-5-17(6-8-19)16-36-22-4-2-3-18(13-22)14-23-25(32)30(27(34)37-23)15-24(31)29-21-11-9-20(28)10-12-21/h2-14H,15-16H2,1H3,(H,29,31).

What are the key properties of methyl 4-[[3-[[3-[2-(4-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoate?

methyl 4-[[3-[[3-[2-(4-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoate has a molecular weight of 536.99 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[3-[[3-[2-(4-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 4284264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).