(2E,5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[(6-methyl-2-pyridinyl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one

C21H21N3O3S — CID 18842861

About (2E,5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[(6-methyl-2-pyridinyl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one

(2E,5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[(6-methyl-2-pyridinyl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one (PubChem CID 18842861) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is (2E,5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[(6-methyl-2-pyridinyl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2E,5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[(6-methyl-2-pyridinyl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one
• PubChem CID: 18842861
• Molecular Formula: C21H21N3O3S
• Molecular Weight: 395.48 g/mol
• Exact Mass: 395.13
• IUPAC Name: (2E,5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[(6-methyl-2-pyridinyl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one
• SMILES: C=CCN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)S/C1=N/c1cccc(C)n1
• InChI: InChI=1S/C21H21N3O3S/c1-5-11-24-20(25)18(13-15-9-10-16(26-3)17(12-15)27-4)28-21(24)23-19-8-6-7-14(2)22-19/h5-10,12-13H,1,11H2,2-4H3/b18-13-,23-21+
• InChIKey: WEARUYGHQLHSCX-ZIARRYFKSA-N
• XLogP: 4.20
• TPSA: 64.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.48
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E,5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[(6-methyl-2-pyridinyl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one?

The IUPAC name of (2E,5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[(6-methyl-2-pyridinyl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one (CID 18842861) is (2E,5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[(6-methyl-2-pyridinyl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one.

What is the SMILES notation for (2E,5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[(6-methyl-2-pyridinyl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one?

The canonical SMILES for (2E,5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[(6-methyl-2-pyridinyl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one is C=CCN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)S/C1=N/c1cccc(C)n1.

What is the InChIKey of (2E,5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[(6-methyl-2-pyridinyl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one?

The InChIKey is WEARUYGHQLHSCX-ZIARRYFKSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-5-11-24-20(25)18(13-15-9-10-16(26-3)17(12-15)27-4)28-21(24)23-19-8-6-7-14(2)22-19/h5-10,12-13H,1,11H2,2-4H3/b18-13-,23-21+.

What are the key properties of (2E,5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[(6-methyl-2-pyridinyl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one?

(2E,5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[(6-methyl-2-pyridinyl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one has a molecular weight of 395.48 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[(6-methyl-2-pyridinyl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 18842861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).