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

C21H19N3O3S2 — CID 3094700

IUPAC(5Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N/c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H19N3O3S2/c1-3-24-19(25)18(20-23(2)14-6-4-5-7-17(14)28-20)29-21(24)22-13-8-9-15-16(12-13)27-11-10-26-15/h4-9,12H,3,10-11H2,1-2H3/b20-18-,22-21+
InChIKeyGOVHZQYNIHKKPE-YALZWYRPSA-N
MW425.54 g/mol
LogP4.45
Rot. Bonds2

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

(5Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one (PubChem CID 3094700) has the molecular formula C21H19N3O3S2 and a molecular weight of 425.54 g/mol. Its IUPAC name is (5Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
PubChem CID3094700
Molecular FormulaC21H19N3O3S2
Molecular Weight425.54 g/mol
Exact Mass425.09
IUPAC Name(5Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N/c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H19N3O3S2/c1-3-24-19(25)18(20-23(2)14-6-4-5-7-17(14)28-20)29-21(24)22-13-8-9-15-16(12-13)27-11-10-26-15/h4-9,12H,3,10-11H2,1-2H3/b20-18-,22-21+
InChIKeyGOVHZQYNIHKKPE-YALZWYRPSA-N
XLogP4.45
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 54.45
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)-2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one (CID 3094700) is (5Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N/c1ccc2c(c1)OCCO2.
What is the InChIKey of (5Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?
The InChIKey is GOVHZQYNIHKKPE-YALZWYRPSA-N. The full InChI is InChI=1S/C21H19N3O3S2/c1-3-24-19(25)18(20-23(2)14-6-4-5-7-17(14)28-20)29-21(24)22-13-8-9-15-16(12-13)27-11-10-26-15/h4-9,12H,3,10-11H2,1-2H3/b20-18-,22-21+.
What are the key properties of (5Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?
(5Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one has a molecular weight of 425.54 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 3094700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).