(2R)-2-[4-[(Z)-[3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid

C26H24N2O7S — CID 126022397

About (2R)-2-[4-[(Z)-[3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid

(2R)-2-[4-[(Z)-[3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid (PubChem CID 126022397) has the molecular formula C26H24N2O7S and a molecular weight of 508.55 g/mol. Its IUPAC name is (2R)-2-[4-[(Z)-[3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[4-[(Z)-[3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
• PubChem CID: 126022397
• Molecular Formula: C26H24N2O7S
• Molecular Weight: 508.55 g/mol
• Exact Mass: 508.13
• IUPAC Name: (2R)-2-[4-[(Z)-[3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
• SMILES: COc1ccc(/N=C2\S/C(=C\c3ccc(O[C@H](C)C(=O)O)c(OC)c3)C(=O)N2Cc2ccco2)cc1
• InChI: InChI=1S/C26H24N2O7S/c1-16(25(30)31)35-21-11-6-17(13-22(21)33-3)14-23-24(29)28(15-20-5-4-12-34-20)26(36-23)27-18-7-9-19(32-2)10-8-18/h4-14,16H,15H2,1-3H3,(H,30,31)/b23-14-,27-26-/t16-/m1/s1
• InChIKey: BNFLRGGNWHCHRV-INMHMXMESA-N
• XLogP: 4.95
• TPSA: 110.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.55
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[(Z)-[3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid?

The IUPAC name of (2R)-2-[4-[(Z)-[3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid (CID 126022397) is (2R)-2-[4-[(Z)-[3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid.

What is the SMILES notation for (2R)-2-[4-[(Z)-[3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid?

The canonical SMILES for (2R)-2-[4-[(Z)-[3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid is COc1ccc(/N=C2\S/C(=C\c3ccc(O[C@H](C)C(=O)O)c(OC)c3)C(=O)N2Cc2ccco2)cc1.

What is the InChIKey of (2R)-2-[4-[(Z)-[3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid?

The InChIKey is BNFLRGGNWHCHRV-INMHMXMESA-N. The full InChI is InChI=1S/C26H24N2O7S/c1-16(25(30)31)35-21-11-6-17(13-22(21)33-3)14-23-24(29)28(15-20-5-4-12-34-20)26(36-23)27-18-7-9-19(32-2)10-8-18/h4-14,16H,15H2,1-3H3,(H,30,31)/b23-14-,27-26-/t16-/m1/s1.

What are the key properties of (2R)-2-[4-[(Z)-[3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid?

(2R)-2-[4-[(Z)-[3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid has a molecular weight of 508.55 g/mol, XLogP of 4.95, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[4-[(Z)-[3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid is sourced from PubChem (CID 126022397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).