(5E)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxyphenyl]methylidene]-2-(4-methylphenyl)imino-3-propyl-1,3-thiazolidin-4-one

C30H30N2O5S — CID 6154151

About (5E)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxyphenyl]methylidene]-2-(4-methylphenyl)imino-3-propyl-1,3-thiazolidin-4-one

(5E)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxyphenyl]methylidene]-2-(4-methylphenyl)imino-3-propyl-1,3-thiazolidin-4-one (PubChem CID 6154151) has the molecular formula C30H30N2O5S and a molecular weight of 530.65 g/mol. Its IUPAC name is (5E)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxyphenyl]methylidene]-2-(4-methylphenyl)imino-3-propyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxyphenyl]methylidene]-2-(4-methylphenyl)imino-3-propyl-1,3-thiazolidin-4-one
• PubChem CID: 6154151
• Molecular Formula: C30H30N2O5S
• Molecular Weight: 530.65 g/mol
• Exact Mass: 530.19
• IUPAC Name: (5E)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxyphenyl]methylidene]-2-(4-methylphenyl)imino-3-propyl-1,3-thiazolidin-4-one
• SMILES: CCCN1C(=O)/C(=C\c2ccc(OCc3ccc4c(c3)OCO4)c(OCC)c2)S/C1=N\c1ccc(C)cc1
• InChI: InChI=1S/C30H30N2O5S/c1-4-14-32-29(33)28(38-30(32)31-23-10-6-20(3)7-11-23)17-21-8-12-24(26(15-21)34-5-2)35-18-22-9-13-25-27(16-22)37-19-36-25/h6-13,15-17H,4-5,14,18-19H2,1-3H3/b28-17+,31-30-
• InChIKey: XTHFVNSUQAGEFO-BDIFOCAZSA-N
• XLogP: 6.72
• TPSA: 69.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.65
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxyphenyl]methylidene]-2-(4-methylphenyl)imino-3-propyl-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxyphenyl]methylidene]-2-(4-methylphenyl)imino-3-propyl-1,3-thiazolidin-4-one (CID 6154151) is (5E)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxyphenyl]methylidene]-2-(4-methylphenyl)imino-3-propyl-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxyphenyl]methylidene]-2-(4-methylphenyl)imino-3-propyl-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxyphenyl]methylidene]-2-(4-methylphenyl)imino-3-propyl-1,3-thiazolidin-4-one is CCCN1C(=O)/C(=C\c2ccc(OCc3ccc4c(c3)OCO4)c(OCC)c2)S/C1=N\c1ccc(C)cc1.

What is the InChIKey of (5E)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxyphenyl]methylidene]-2-(4-methylphenyl)imino-3-propyl-1,3-thiazolidin-4-one?

The InChIKey is XTHFVNSUQAGEFO-BDIFOCAZSA-N. The full InChI is InChI=1S/C30H30N2O5S/c1-4-14-32-29(33)28(38-30(32)31-23-10-6-20(3)7-11-23)17-21-8-12-24(26(15-21)34-5-2)35-18-22-9-13-25-27(16-22)37-19-36-25/h6-13,15-17H,4-5,14,18-19H2,1-3H3/b28-17+,31-30-.

What are the key properties of (5E)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxyphenyl]methylidene]-2-(4-methylphenyl)imino-3-propyl-1,3-thiazolidin-4-one?

(5E)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxyphenyl]methylidene]-2-(4-methylphenyl)imino-3-propyl-1,3-thiazolidin-4-one has a molecular weight of 530.65 g/mol, XLogP of 6.72, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxyphenyl]methylidene]-2-(4-methylphenyl)imino-3-propyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 6154151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).