(2R)-2-[2-methoxy-6-[(Z)-[3-(3-morpholin-4-ylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid

C27H31N3O6S — CID 126255844

About (2R)-2-[2-methoxy-6-[(Z)-[3-(3-morpholin-4-ylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid

(2R)-2-[2-methoxy-6-[(Z)-[3-(3-morpholin-4-ylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid (PubChem CID 126255844) has the molecular formula C27H31N3O6S and a molecular weight of 525.63 g/mol. Its IUPAC name is (2R)-2-[2-methoxy-6-[(Z)-[3-(3-morpholin-4-ylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[2-methoxy-6-[(Z)-[3-(3-morpholin-4-ylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
• PubChem CID: 126255844
• Molecular Formula: C27H31N3O6S
• Molecular Weight: 525.63 g/mol
• Exact Mass: 525.19
• IUPAC Name: (2R)-2-[2-methoxy-6-[(Z)-[3-(3-morpholin-4-ylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
• SMILES: COc1cccc(/C=C2\S/C(=N/c3ccccc3)N(CCCN3CCOCC3)C2=O)c1O[C@H](C)C(=O)O
• InChI: InChI=1S/C27H31N3O6S/c1-19(26(32)33)36-24-20(8-6-11-22(24)34-2)18-23-25(31)30(13-7-12-29-14-16-35-17-15-29)27(37-23)28-21-9-4-3-5-10-21/h3-6,8-11,18-19H,7,12-17H2,1-2H3,(H,32,33)/b23-18-,28-27+/t19-/m1/s1
• InChIKey: VCHQDVUEPYQWNS-YJZSFNKHSA-N
• XLogP: 3.87
• TPSA: 100.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.63
LogP ≤ 5	3.87
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-[2-methoxy-6-[(Z)-[3-(3-morpholin-4-ylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?

The IUPAC name of (2R)-2-[2-methoxy-6-[(Z)-[3-(3-morpholin-4-ylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid (CID 126255844) is (2R)-2-[2-methoxy-6-[(Z)-[3-(3-morpholin-4-ylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid.

What is the SMILES notation for (2R)-2-[2-methoxy-6-[(Z)-[3-(3-morpholin-4-ylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?

The canonical SMILES for (2R)-2-[2-methoxy-6-[(Z)-[3-(3-morpholin-4-ylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid is COc1cccc(/C=C2\S/C(=N/c3ccccc3)N(CCCN3CCOCC3)C2=O)c1O[C@H](C)C(=O)O.

What is the InChIKey of (2R)-2-[2-methoxy-6-[(Z)-[3-(3-morpholin-4-ylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?

The InChIKey is VCHQDVUEPYQWNS-YJZSFNKHSA-N. The full InChI is InChI=1S/C27H31N3O6S/c1-19(26(32)33)36-24-20(8-6-11-22(24)34-2)18-23-25(31)30(13-7-12-29-14-16-35-17-15-29)27(37-23)28-21-9-4-3-5-10-21/h3-6,8-11,18-19H,7,12-17H2,1-2H3,(H,32,33)/b23-18-,28-27+/t19-/m1/s1.

What are the key properties of (2R)-2-[2-methoxy-6-[(Z)-[3-(3-morpholin-4-ylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?

(2R)-2-[2-methoxy-6-[(Z)-[3-(3-morpholin-4-ylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid has a molecular weight of 525.63 g/mol, XLogP of 3.87, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[2-methoxy-6-[(Z)-[3-(3-morpholin-4-ylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 126255844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).