(5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one

C19H16N2O3S — CID 137081113

IUPAC(5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
SMILESCc1ccc(/N=C2/NC(=O)/C(=C\c3ccc4c(c3)OCCO4)S2)cc1
InChIInChI=1S/C19H16N2O3S/c1-12-2-5-14(6-3-12)20-19-21-18(22)17(25-19)11-13-4-7-15-16(10-13)24-9-8-23-15/h2-7,10-11H,8-9H2,1H3,(H,20,21,22)/b17-11+
InChIKeyFFUUVHYDIJALCZ-GZTJUZNOSA-N
MW352.42 g/mol
LogP3.66
Rot. Bonds2

About (5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one

(5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137081113) has the molecular formula C19H16N2O3S and a molecular weight of 352.42 g/mol. Its IUPAC name is (5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
PubChem CID137081113
Molecular FormulaC19H16N2O3S
Molecular Weight352.42 g/mol
Exact Mass352.09
IUPAC Name(5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
SMILESCc1ccc(/N=C2/NC(=O)/C(=C\c3ccc4c(c3)OCCO4)S2)cc1
InChIInChI=1S/C19H16N2O3S/c1-12-2-5-14(6-3-12)20-19-21-18(22)17(25-19)11-13-4-7-15-16(10-13)24-9-8-23-15/h2-7,10-11H,8-9H2,1H3,(H,20,21,22)/b17-11+
InChIKeyFFUUVHYDIJALCZ-GZTJUZNOSA-N
XLogP3.66
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-hydroxyphenyl)imino-1,3-thiazolidin-4-one
CID 135521714
5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 135459321
(5E)-5-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137145826
5-(1,3-benzodioxol-5-ylmethylidene)-2-[4-(diethylamino)phenyl]imino-1,3-thiazolidin-4-one
CID 135523441
(5E)-2-(3-chloro-2-methylphenyl)imino-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 137022142
(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135403926
(5E)-5-[(4-chlorophenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135404507
2-(3,4-dimethylphenyl)imino-5-[(4-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135486677
5-[(3-bromophenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135523188
(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137137180
(5Z)-2-[4-(diethylamino)phenyl]imino-5-[(4-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135766048
2-(4-methylphenyl)imino-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one
CID 135461464

Frequently Asked Questions

What is the IUPAC name of (5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one (CID 137081113) is (5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one is Cc1ccc(/N=C2/NC(=O)/C(=C\c3ccc4c(c3)OCCO4)S2)cc1.
What is the InChIKey of (5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is FFUUVHYDIJALCZ-GZTJUZNOSA-N. The full InChI is InChI=1S/C19H16N2O3S/c1-12-2-5-14(6-3-12)20-19-21-18(22)17(25-19)11-13-4-7-15-16(10-13)24-9-8-23-15/h2-7,10-11H,8-9H2,1H3,(H,20,21,22)/b17-11+.
What are the key properties of (5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?
(5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 352.42 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137081113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).