(5Z)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one

C26H25N3O3S — CID 126019945

About (5Z)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one

(5Z)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one (PubChem CID 126019945) has the molecular formula C26H25N3O3S and a molecular weight of 459.57 g/mol. Its IUPAC name is (5Z)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one
• PubChem CID: 126019945
• Molecular Formula: C26H25N3O3S
• Molecular Weight: 459.57 g/mol
• Exact Mass: 459.16
• IUPAC Name: (5Z)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one
• SMILES: COc1cccc(/C=C2\S/C(=N\c3ccccc3)N(Cc3cccnc3)C2=O)c1OC(C)C
• InChI: InChI=1S/C26H25N3O3S/c1-18(2)32-24-20(10-7-13-22(24)31-3)15-23-25(30)29(17-19-9-8-14-27-16-19)26(33-23)28-21-11-5-4-6-12-21/h4-16,18H,17H2,1-3H3/b23-15-,28-26-
• InChIKey: NBSFOMPROXBFTH-YPRVEJFFSA-N
• XLogP: 5.68
• TPSA: 64.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.57
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 (5Z)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one (CID 126019945) is (5Z)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one is COc1cccc(/C=C2\S/C(=N\c3ccccc3)N(Cc3cccnc3)C2=O)c1OC(C)C.

What is the InChIKey of (5Z)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one?

The InChIKey is NBSFOMPROXBFTH-YPRVEJFFSA-N. The full InChI is InChI=1S/C26H25N3O3S/c1-18(2)32-24-20(10-7-13-22(24)31-3)15-23-25(30)29(17-19-9-8-14-27-16-19)26(33-23)28-21-11-5-4-6-12-21/h4-16,18H,17H2,1-3H3/b23-15-,28-26-.

What are the key properties of (5Z)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one?

(5Z)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one has a molecular weight of 459.57 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 126019945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).