[4-[(E)-[3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methoxybenzoate

C27H21ClN2O7S — CID 126282276

About [4-[(E)-[3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methoxybenzoate

[4-[(E)-[3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methoxybenzoate (PubChem CID 126282276) has the molecular formula C27H21ClN2O7S and a molecular weight of 552.99 g/mol. Its IUPAC name is [4-[(E)-[3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methoxybenzoate.

Molecular Properties

• Compound Name: [4-[(E)-[3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methoxybenzoate
• PubChem CID: 126282276
• Molecular Formula: C27H21ClN2O7S
• Molecular Weight: 552.99 g/mol
• Exact Mass: 552.08
• IUPAC Name: [4-[(E)-[3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methoxybenzoate
• SMILES: COc1ccc(C(=O)Oc2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccc(OC)c(Cl)c4)C3=O)cc2)cc1
• InChI: InChI=1S/C27H21ClN2O7S/c1-35-19-10-5-17(6-11-19)26(33)37-20-8-3-16(4-9-20)13-23-25(32)30(27(34)38-23)15-24(31)29-18-7-12-22(36-2)21(28)14-18/h3-14H,15H2,1-2H3,(H,29,31)/b23-13+
• InChIKey: YTTKGGFNWGNCCM-YDZHTSKRSA-N
• XLogP: 5.25
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.99
LogP ≤ 5	5.25
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methoxybenzoate?

The IUPAC name of [4-[(E)-[3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methoxybenzoate (CID 126282276) is [4-[(E)-[3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methoxybenzoate.

What is the SMILES notation for [4-[(E)-[3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methoxybenzoate?

The canonical SMILES for [4-[(E)-[3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccc(OC)c(Cl)c4)C3=O)cc2)cc1.

What is the InChIKey of [4-[(E)-[3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methoxybenzoate?

The InChIKey is YTTKGGFNWGNCCM-YDZHTSKRSA-N. The full InChI is InChI=1S/C27H21ClN2O7S/c1-35-19-10-5-17(6-11-19)26(33)37-20-8-3-16(4-9-20)13-23-25(32)30(27(34)38-23)15-24(31)29-18-7-12-22(36-2)21(28)14-18/h3-14H,15H2,1-2H3,(H,29,31)/b23-13+.

What are the key properties of [4-[(E)-[3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methoxybenzoate?

[4-[(E)-[3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methoxybenzoate has a molecular weight of 552.99 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-[3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 126282276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).