(5E)-2-(3,4-dichlorophenyl)imino-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one

C19H14Cl2N2O4S — CID 137173256

About (5E)-2-(3,4-dichlorophenyl)imino-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one

(5E)-2-(3,4-dichlorophenyl)imino-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 137173256) has the molecular formula C19H14Cl2N2O4S and a molecular weight of 437.30 g/mol. Its IUPAC name is (5E)-2-(3,4-dichlorophenyl)imino-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-2-(3,4-dichlorophenyl)imino-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 137173256
• Molecular Formula: C19H14Cl2N2O4S
• Molecular Weight: 437.30 g/mol
• Exact Mass: 436.01
• IUPAC Name: (5E)-2-(3,4-dichlorophenyl)imino-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one
• SMILES: CCOc1cc2c(cc1/C=C1/S/C(=N\c3ccc(Cl)c(Cl)c3)NC1=O)OCO2
• InChI: InChI=1S/C19H14Cl2N2O4S/c1-2-25-14-8-16-15(26-9-27-16)5-10(14)6-17-18(24)23-19(28-17)22-11-3-4-12(20)13(21)7-11/h3-8H,2,9H2,1H3,(H,22,23,24)/b17-6+
• InChIKey: XGLSVNVPDDDGHO-UBKPWBPPSA-N
• XLogP: 5.01
• TPSA: 69.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.30
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
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 (5E)-2-(3,4-dichlorophenyl)imino-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-2-(3,4-dichlorophenyl)imino-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one (CID 137173256) is (5E)-2-(3,4-dichlorophenyl)imino-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-2-(3,4-dichlorophenyl)imino-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one is CCOc1cc2c(cc1/C=C1/S/C(=N\c3ccc(Cl)c(Cl)c3)NC1=O)OCO2.

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

The InChIKey is XGLSVNVPDDDGHO-UBKPWBPPSA-N. The full InChI is InChI=1S/C19H14Cl2N2O4S/c1-2-25-14-8-16-15(26-9-27-16)5-10(14)6-17-18(24)23-19(28-17)22-11-3-4-12(20)13(21)7-11/h3-8H,2,9H2,1H3,(H,22,23,24)/b17-6+.

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

(5E)-2-(3,4-dichlorophenyl)imino-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 437.30 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-2-(3,4-dichlorophenyl)imino-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137173256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).