[4-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-bromobenzoate

C26H19BrN2O5S — CID 126278708

About [4-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-bromobenzoate

[4-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-bromobenzoate (PubChem CID 126278708) has the molecular formula C26H19BrN2O5S and a molecular weight of 551.42 g/mol. Its IUPAC name is [4-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-bromobenzoate.

Molecular Properties

• Compound Name: [4-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-bromobenzoate
• PubChem CID: 126278708
• Molecular Formula: C26H19BrN2O5S
• Molecular Weight: 551.42 g/mol
• Exact Mass: 550.02
• IUPAC Name: [4-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-bromobenzoate
• SMILES: Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OC(=O)c4cccc(Br)c4)cc3)C2=O)cc1
• InChI: InChI=1S/C26H19BrN2O5S/c1-16-5-9-20(10-6-16)28-23(30)15-29-24(31)22(35-26(29)33)13-17-7-11-21(12-8-17)34-25(32)18-3-2-4-19(27)14-18/h2-14H,15H2,1H3,(H,28,30)/b22-13-
• InChIKey: ZTZZGRWKWDEOTF-XKZIYDEJSA-N
• XLogP: 5.65
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.42
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-bromobenzoate?

The IUPAC name of [4-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-bromobenzoate (CID 126278708) is [4-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-bromobenzoate.

What is the SMILES notation for [4-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-bromobenzoate?

The canonical SMILES for [4-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-bromobenzoate is Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OC(=O)c4cccc(Br)c4)cc3)C2=O)cc1.

What is the InChIKey of [4-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-bromobenzoate?

The InChIKey is ZTZZGRWKWDEOTF-XKZIYDEJSA-N. The full InChI is InChI=1S/C26H19BrN2O5S/c1-16-5-9-20(10-6-16)28-23(30)15-29-24(31)22(35-26(29)33)13-17-7-11-21(12-8-17)34-25(32)18-3-2-4-19(27)14-18/h2-14H,15H2,1H3,(H,28,30)/b22-13-.

What are the key properties of [4-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-bromobenzoate?

[4-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-bromobenzoate has a molecular weight of 551.42 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-bromobenzoate is sourced from PubChem (CID 126278708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).