3-[5-[(E)-[3-[2-(2-morpholin-4-ylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid

C27H23N3O7S — CID 126211047

About 3-[5-[(E)-[3-[2-(2-morpholin-4-ylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid

3-[5-[(E)-[3-[2-(2-morpholin-4-ylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 126211047) has the molecular formula C27H23N3O7S and a molecular weight of 533.56 g/mol. Its IUPAC name is 3-[5-[(E)-[3-[2-(2-morpholin-4-ylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[5-[(E)-[3-[2-(2-morpholin-4-ylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
• PubChem CID: 126211047
• Molecular Formula: C27H23N3O7S
• Molecular Weight: 533.56 g/mol
• Exact Mass: 533.13
• IUPAC Name: 3-[5-[(E)-[3-[2-(2-morpholin-4-ylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
• SMILES: O=C(CN1C(=O)S/C(=C/c2ccc(-c3cccc(C(=O)O)c3)o2)C1=O)Nc1ccccc1N1CCOCC1
• InChI: InChI=1S/C27H23N3O7S/c31-24(28-20-6-1-2-7-21(20)29-10-12-36-13-11-29)16-30-25(32)23(38-27(30)35)15-19-8-9-22(37-19)17-4-3-5-18(14-17)26(33)34/h1-9,14-15H,10-13,16H2,(H,28,31)(H,33,34)/b23-15+
• InChIKey: LIULLLOCWVUTKC-HZHRSRAPSA-N
• XLogP: 4.16
• TPSA: 129.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.56
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[(E)-[3-[2-(2-morpholin-4-ylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?

The IUPAC name of 3-[5-[(E)-[3-[2-(2-morpholin-4-ylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (CID 126211047) is 3-[5-[(E)-[3-[2-(2-morpholin-4-ylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.

What is the SMILES notation for 3-[5-[(E)-[3-[2-(2-morpholin-4-ylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?

The canonical SMILES for 3-[5-[(E)-[3-[2-(2-morpholin-4-ylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is O=C(CN1C(=O)S/C(=C/c2ccc(-c3cccc(C(=O)O)c3)o2)C1=O)Nc1ccccc1N1CCOCC1.

What is the InChIKey of 3-[5-[(E)-[3-[2-(2-morpholin-4-ylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?

The InChIKey is LIULLLOCWVUTKC-HZHRSRAPSA-N. The full InChI is InChI=1S/C27H23N3O7S/c31-24(28-20-6-1-2-7-21(20)29-10-12-36-13-11-29)16-30-25(32)23(38-27(30)35)15-19-8-9-22(37-19)17-4-3-5-18(14-17)26(33)34/h1-9,14-15H,10-13,16H2,(H,28,31)(H,33,34)/b23-15+.

What are the key properties of 3-[5-[(E)-[3-[2-(2-morpholin-4-ylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?

3-[5-[(E)-[3-[2-(2-morpholin-4-ylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 533.56 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(E)-[3-[2-(2-morpholin-4-ylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 126211047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).