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

C26H21N3O3S2 — CID 2254262

IUPAC(5Z)-3-benzyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
SMILESCN1/C(=C2/S/C(=N/c3ccc4c(c3)OCCO4)N(Cc3ccccc3)C2=O)Sc2ccccc21
InChIInChI=1S/C26H21N3O3S2/c1-28-19-9-5-6-10-22(19)33-25(28)23-24(30)29(16-17-7-3-2-4-8-17)26(34-23)27-18-11-12-20-21(15-18)32-14-13-31-20/h2-12,15H,13-14,16H2,1H3/b25-23-,27-26+
InChIKeyLJMGAHLOWMEJEY-TZDKTLMISA-N
MW487.61 g/mol
LogP5.63
Rot. Bonds3

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

(5Z)-3-benzyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one (PubChem CID 2254262) has the molecular formula C26H21N3O3S2 and a molecular weight of 487.61 g/mol. Its IUPAC name is (5Z)-3-benzyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-benzyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
PubChem CID2254262
Molecular FormulaC26H21N3O3S2
Molecular Weight487.61 g/mol
Exact Mass487.10
IUPAC Name(5Z)-3-benzyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
SMILESCN1/C(=C2/S/C(=N/c3ccc4c(c3)OCCO4)N(Cc3ccccc3)C2=O)Sc2ccccc21
InChIInChI=1S/C26H21N3O3S2/c1-28-19-9-5-6-10-22(19)33-25(28)23-24(30)29(16-17-7-3-2-4-8-17)26(34-23)27-18-11-12-20-21(15-18)32-14-13-31-20/h2-12,15H,13-14,16H2,1H3/b25-23-,27-26+
InChIKeyLJMGAHLOWMEJEY-TZDKTLMISA-N
XLogP5.63
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.61
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-benzyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-benzyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one (CID 2254262) is (5Z)-3-benzyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-benzyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-benzyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one is CN1/C(=C2/S/C(=N/c3ccc4c(c3)OCCO4)N(Cc3ccccc3)C2=O)Sc2ccccc21.
What is the InChIKey of (5Z)-3-benzyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?
The InChIKey is LJMGAHLOWMEJEY-TZDKTLMISA-N. The full InChI is InChI=1S/C26H21N3O3S2/c1-28-19-9-5-6-10-22(19)33-25(28)23-24(30)29(16-17-7-3-2-4-8-17)26(34-23)27-18-11-12-20-21(15-18)32-14-13-31-20/h2-12,15H,13-14,16H2,1H3/b25-23-,27-26+.
What are the key properties of (5Z)-3-benzyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?
(5Z)-3-benzyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one has a molecular weight of 487.61 g/mol, XLogP of 5.63, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-benzyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 2254262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).