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

C22H19N3O3S2 — CID 1354182

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)C(=C2Sc3ccccc3N2C)S/C1=N/c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H19N3O3S2/c1-3-10-25-20(26)19(21-24(2)15-6-4-5-7-18(15)29-21)30-22(25)23-14-8-9-16-17(13-14)28-12-11-27-16/h3-9,13H,1,10-12H2,2H3/b21-19?,23-22+
InChIKeyOMTPQHZOXVYEKB-SECADLILSA-N
MW437.55 g/mol
LogP4.62
Rot. Bonds3

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

2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one (PubChem CID 1354182) has the molecular formula C22H19N3O3S2 and a molecular weight of 437.55 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one
PubChem CID1354182
Molecular FormulaC22H19N3O3S2
Molecular Weight437.55 g/mol
Exact Mass437.09
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)C(=C2Sc3ccccc3N2C)S/C1=N/c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H19N3O3S2/c1-3-10-25-20(26)19(21-24(2)15-6-4-5-7-18(15)29-21)30-22(25)23-14-8-9-16-17(13-14)28-12-11-27-16/h3-9,13H,1,10-12H2,2H3/b21-19?,23-22+
InChIKeyOMTPQHZOXVYEKB-SECADLILSA-N
XLogP4.62
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one (CID 1354182) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one is C=CCN1C(=O)C(=C2Sc3ccccc3N2C)S/C1=N/c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one?
The InChIKey is OMTPQHZOXVYEKB-SECADLILSA-N. The full InChI is InChI=1S/C22H19N3O3S2/c1-3-10-25-20(26)19(21-24(2)15-6-4-5-7-18(15)29-21)30-22(25)23-14-8-9-16-17(13-14)28-12-11-27-16/h3-9,13H,1,10-12H2,2H3/b21-19?,23-22+.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one?
2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one has a molecular weight of 437.55 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 1354182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).