2-[(2Z,5R)-2-[(Z)-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C24H20ClN3O5S — CID 135895463

About 2-[(2Z,5R)-2-[(Z)-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[(2Z,5R)-2-[(Z)-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 135895463) has the molecular formula C24H20ClN3O5S and a molecular weight of 497.96 g/mol. Its IUPAC name is 2-[(2Z,5R)-2-[(Z)-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2Z,5R)-2-[(Z)-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
• PubChem CID: 135895463
• Molecular Formula: C24H20ClN3O5S
• Molecular Weight: 497.96 g/mol
• Exact Mass: 497.08
• IUPAC Name: 2-[(2Z,5R)-2-[(Z)-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
• SMILES: COc1cc(/C=N\N=C2\NC(=O)[C@@H](CC(=O)O)S2)cc(Cl)c1OCc1cccc2ccccc12
• InChI: InChI=1S/C24H20ClN3O5S/c1-32-19-10-14(12-26-28-24-27-23(31)20(34-24)11-21(29)30)9-18(25)22(19)33-13-16-7-4-6-15-5-2-3-8-17(15)16/h2-10,12,20H,11,13H2,1H3,(H,29,30)(H,27,28,31)/b26-12-/t20-/m1/s1
• InChIKey: FTEGMHPVWGZHRD-ZDPZLCMCSA-N
• XLogP: 4.48
• TPSA: 109.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.96
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,5R)-2-[(Z)-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?

The IUPAC name of 2-[(2Z,5R)-2-[(Z)-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 135895463) is 2-[(2Z,5R)-2-[(Z)-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

What is the SMILES notation for 2-[(2Z,5R)-2-[(Z)-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?

The canonical SMILES for 2-[(2Z,5R)-2-[(Z)-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is COc1cc(/C=N\N=C2\NC(=O)[C@@H](CC(=O)O)S2)cc(Cl)c1OCc1cccc2ccccc12.

What is the InChIKey of 2-[(2Z,5R)-2-[(Z)-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?

The InChIKey is FTEGMHPVWGZHRD-ZDPZLCMCSA-N. The full InChI is InChI=1S/C24H20ClN3O5S/c1-32-19-10-14(12-26-28-24-27-23(31)20(34-24)11-21(29)30)9-18(25)22(19)33-13-16-7-4-6-15-5-2-3-8-17(15)16/h2-10,12,20H,11,13H2,1H3,(H,29,30)(H,27,28,31)/b26-12-/t20-/m1/s1.

What are the key properties of 2-[(2Z,5R)-2-[(Z)-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?

2-[(2Z,5R)-2-[(Z)-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 497.96 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z,5R)-2-[(Z)-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 135895463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).