3-[5-[(Z)-[3-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid

C26H22N2O7S — CID 22306747

About 3-[5-[(Z)-[3-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid

3-[5-[(Z)-[3-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid (PubChem CID 22306747) has the molecular formula C26H22N2O7S and a molecular weight of 506.54 g/mol. Its IUPAC name is 3-[5-[(Z)-[3-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid.

Molecular Properties

• Compound Name: 3-[5-[(Z)-[3-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid
• PubChem CID: 22306747
• Molecular Formula: C26H22N2O7S
• Molecular Weight: 506.54 g/mol
• Exact Mass: 506.11
• IUPAC Name: 3-[5-[(Z)-[3-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid
• SMILES: CCOc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4cccc(C(=O)O)c4C)o3)C2=O)cc1
• InChI: InChI=1S/C26H22N2O7S/c1-3-34-17-9-7-16(8-10-17)27-23(29)14-28-24(30)22(36-26(28)33)13-18-11-12-21(35-18)19-5-4-6-20(15(19)2)25(31)32/h4-13H,3,14H2,1-2H3,(H,27,29)(H,31,32)/b22-13-
• InChIKey: GBKUCABAOJPESI-XKZIYDEJSA-N
• XLogP: 5.03
• TPSA: 126.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.54
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_G(7)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(Z)-[3-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid?

The IUPAC name of 3-[5-[(Z)-[3-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid (CID 22306747) is 3-[5-[(Z)-[3-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid.

What is the SMILES notation for 3-[5-[(Z)-[3-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid?

The canonical SMILES for 3-[5-[(Z)-[3-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid is CCOc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4cccc(C(=O)O)c4C)o3)C2=O)cc1.

What is the InChIKey of 3-[5-[(Z)-[3-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid?

The InChIKey is GBKUCABAOJPESI-XKZIYDEJSA-N. The full InChI is InChI=1S/C26H22N2O7S/c1-3-34-17-9-7-16(8-10-17)27-23(29)14-28-24(30)22(36-26(28)33)13-18-11-12-21(35-18)19-5-4-6-20(15(19)2)25(31)32/h4-13H,3,14H2,1-2H3,(H,27,29)(H,31,32)/b22-13-.

What are the key properties of 3-[5-[(Z)-[3-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid?

3-[5-[(Z)-[3-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid has a molecular weight of 506.54 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(Z)-[3-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid is sourced from PubChem (CID 22306747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).