4-[[4-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid

C27H22N2O6S — CID 134852112

About 4-[[4-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid

4-[[4-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 134852112) has the molecular formula C27H22N2O6S and a molecular weight of 502.55 g/mol. Its IUPAC name is 4-[[4-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[4-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
• PubChem CID: 134852112
• Molecular Formula: C27H22N2O6S
• Molecular Weight: 502.55 g/mol
• Exact Mass: 502.12
• IUPAC Name: 4-[[4-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
• SMILES: Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCc4ccc(C(=O)O)cc4)cc3)C2=O)cc1
• InChI: InChI=1S/C27H22N2O6S/c1-17-2-10-21(11-3-17)28-24(30)15-29-25(31)23(36-27(29)34)14-18-6-12-22(13-7-18)35-16-19-4-8-20(9-5-19)26(32)33/h2-14H,15-16H2,1H3,(H,28,30)(H,32,33)/b23-14-
• InChIKey: JJMSTMKHWKBDGM-UCQKPKSFSA-N
• XLogP: 4.95
• TPSA: 113.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.55
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 4-[[4-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[4-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid (CID 134852112) is 4-[[4-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid.

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

The canonical SMILES for 4-[[4-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid is Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCc4ccc(C(=O)O)cc4)cc3)C2=O)cc1.

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

The InChIKey is JJMSTMKHWKBDGM-UCQKPKSFSA-N. The full InChI is InChI=1S/C27H22N2O6S/c1-17-2-10-21(11-3-17)28-24(30)15-29-25(31)23(36-27(29)34)14-18-6-12-22(13-7-18)35-16-19-4-8-20(9-5-19)26(32)33/h2-14H,15-16H2,1H3,(H,28,30)(H,32,33)/b23-14-.

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

4-[[4-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 502.55 g/mol, XLogP of 4.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 134852112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).