2-methyl-3-[5-[(E)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid

C23H18N2O4S — CID 137050945

About 2-methyl-3-[5-[(E)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid

2-methyl-3-[5-[(E)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 137050945) has the molecular formula C23H18N2O4S and a molecular weight of 418.47 g/mol. Its IUPAC name is 2-methyl-3-[5-[(E)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-methyl-3-[5-[(E)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
• PubChem CID: 137050945
• Molecular Formula: C23H18N2O4S
• Molecular Weight: 418.47 g/mol
• Exact Mass: 418.10
• IUPAC Name: 2-methyl-3-[5-[(E)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
• SMILES: Cc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(-c4cccc(C(=O)O)c4C)o3)S2)cc1
• InChI: InChI=1S/C23H18N2O4S/c1-13-6-8-15(9-7-13)24-23-25-21(26)20(30-23)12-16-10-11-19(29-16)17-4-3-5-18(14(17)2)22(27)28/h3-12H,1-2H3,(H,27,28)(H,24,25,26)/b20-12+
• InChIKey: STPKUGJZQFAVCB-UDWIEESQSA-N
• XLogP: 5.15
• TPSA: 91.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.47
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_G(7)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[5-[(E)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?

The IUPAC name of 2-methyl-3-[5-[(E)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (CID 137050945) is 2-methyl-3-[5-[(E)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.

What is the SMILES notation for 2-methyl-3-[5-[(E)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?

The canonical SMILES for 2-methyl-3-[5-[(E)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is Cc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(-c4cccc(C(=O)O)c4C)o3)S2)cc1.

What is the InChIKey of 2-methyl-3-[5-[(E)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?

The InChIKey is STPKUGJZQFAVCB-UDWIEESQSA-N. The full InChI is InChI=1S/C23H18N2O4S/c1-13-6-8-15(9-7-13)24-23-25-21(26)20(30-23)12-16-10-11-19(29-16)17-4-3-5-18(14(17)2)22(27)28/h3-12H,1-2H3,(H,27,28)(H,24,25,26)/b20-12+.

What are the key properties of 2-methyl-3-[5-[(E)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?

2-methyl-3-[5-[(E)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 418.47 g/mol, XLogP of 5.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-3-[5-[(E)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 137050945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).