(5E)-3-(furan-2-ylmethyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one

C24H20N2O6S — CID 126113976

About (5E)-3-(furan-2-ylmethyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one

(5E)-3-(furan-2-ylmethyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 126113976) has the molecular formula C24H20N2O6S and a molecular weight of 464.50 g/mol. Its IUPAC name is (5E)-3-(furan-2-ylmethyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(furan-2-ylmethyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 126113976
• Molecular Formula: C24H20N2O6S
• Molecular Weight: 464.50 g/mol
• Exact Mass: 464.10
• IUPAC Name: (5E)-3-(furan-2-ylmethyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
• SMILES: COc1ccc(/N=C2\S/C(=C/c3cc4c(cc3OC)OCO4)C(=O)N2Cc2ccco2)cc1
• InChI: InChI=1S/C24H20N2O6S/c1-28-17-7-5-16(6-8-17)25-24-26(13-18-4-3-9-30-18)23(27)22(33-24)11-15-10-20-21(32-14-31-20)12-19(15)29-2/h3-12H,13-14H2,1-2H3/b22-11+,25-24-
• InChIKey: STSJOJGEJMVXNN-LEHDYKMSSA-N
• XLogP: 4.83
• TPSA: 82.73 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.50
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	0
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 (5E)-3-(furan-2-ylmethyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-(furan-2-ylmethyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (CID 126113976) is (5E)-3-(furan-2-ylmethyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-3-(furan-2-ylmethyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-(furan-2-ylmethyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is COc1ccc(/N=C2\S/C(=C/c3cc4c(cc3OC)OCO4)C(=O)N2Cc2ccco2)cc1.

What is the InChIKey of (5E)-3-(furan-2-ylmethyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is STSJOJGEJMVXNN-LEHDYKMSSA-N. The full InChI is InChI=1S/C24H20N2O6S/c1-28-17-7-5-16(6-8-17)25-24-26(13-18-4-3-9-30-18)23(27)22(33-24)11-15-10-20-21(32-14-31-20)12-19(15)29-2/h3-12H,13-14H2,1-2H3/b22-11+,25-24-.

What are the key properties of (5E)-3-(furan-2-ylmethyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

(5E)-3-(furan-2-ylmethyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 464.50 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(furan-2-ylmethyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126113976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).