3-benzyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one

C27H23N3O4S2 — CID 3681627

About 3-benzyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one

3-benzyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one (PubChem CID 3681627) has the molecular formula C27H23N3O4S2 and a molecular weight of 517.63 g/mol. Its IUPAC name is 3-benzyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-benzyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
• PubChem CID: 3681627
• Molecular Formula: C27H23N3O4S2
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.11
• IUPAC Name: 3-benzyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
• SMILES: COc1ccc2c(c1)N(C)C(=C1S/C(=N/c3ccc4c(c3)OCCO4)N(Cc3ccccc3)C1=O)S2
• InChI: InChI=1S/C27H23N3O4S2/c1-29-20-15-19(32-2)9-11-23(20)35-26(29)24-25(31)30(16-17-6-4-3-5-7-17)27(36-24)28-18-8-10-21-22(14-18)34-13-12-33-21/h3-11,14-15H,12-13,16H2,1-2H3/b26-24?,28-27+
• InChIKey: GLGBOAYRWZDTOF-URIUOYEXSA-N
• XLogP: 5.64
• TPSA: 63.60 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	5.64
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 3-benzyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?

The IUPAC name of 3-benzyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one (CID 3681627) is 3-benzyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-benzyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?

The canonical SMILES for 3-benzyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one is COc1ccc2c(c1)N(C)C(=C1S/C(=N/c3ccc4c(c3)OCCO4)N(Cc3ccccc3)C1=O)S2.

What is the InChIKey of 3-benzyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?

The InChIKey is GLGBOAYRWZDTOF-URIUOYEXSA-N. The full InChI is InChI=1S/C27H23N3O4S2/c1-29-20-15-19(32-2)9-11-23(20)35-26(29)24-25(31)30(16-17-6-4-3-5-7-17)27(36-24)28-18-8-10-21-22(14-18)34-13-12-33-21/h3-11,14-15H,12-13,16H2,1-2H3/b26-24?,28-27+.

What are the key properties of 3-benzyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?

3-benzyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one has a molecular weight of 517.63 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 3681627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).