(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-4-one

C20H16N2O3S — CID 2188105

IUPAC(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)/C(=C\c2ccc3c(c2)OCO3)S/C1=N\c1ccccc1
InChIInChI=1S/C20H16N2O3S/c1-2-10-22-19(23)18(26-20(22)21-15-6-4-3-5-7-15)12-14-8-9-16-17(11-14)25-13-24-16/h2-9,11-12H,1,10,13H2/b18-12+,21-20-
InChIKeyBQTZZVQXOYVTDL-KDWIEBRMSA-N
MW364.43 g/mol
LogP4.21
Rot. Bonds4

About (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-4-one

(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-4-one (PubChem CID 2188105) has the molecular formula C20H16N2O3S and a molecular weight of 364.43 g/mol. Its IUPAC name is (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-4-one
PubChem CID2188105
Molecular FormulaC20H16N2O3S
Molecular Weight364.43 g/mol
Exact Mass364.09
IUPAC Name(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)/C(=C\c2ccc3c(c2)OCO3)S/C1=N\c1ccccc1
InChIInChI=1S/C20H16N2O3S/c1-2-10-22-19(23)18(26-20(22)21-15-6-4-3-5-7-15)12-14-8-9-16-17(11-14)25-13-24-16/h2-9,11-12H,1,10,13H2/b18-12+,21-20-
InChIKeyBQTZZVQXOYVTDL-KDWIEBRMSA-N
XLogP4.21
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(2-methylpropyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 70682219
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one
CID 56691666
5-(1,3-benzodioxol-5-ylmethylidene)-3-cyclohexyl-2-phenylimino-1,3-thiazolidin-4-one
CID 5166618
(5Z)-5-benzylidene-2-(3-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 27408695
5-benzylidene-2-(3-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 5182152
(5Z)-3-(anilinomethyl)-5-(1,3-benzodioxol-5-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 5374584
5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 4252195
(5Z)-5-benzylidene-2-(4-ethoxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 6229397
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 6504919
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-ethyl-1,3-thiazolidine-2,4-dione
CID 2202203
3-[[(5Z)-4-oxo-5-[(4-prop-2-enoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846449
3-[[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846437

Frequently Asked Questions

What is the IUPAC name of (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-4-one (CID 2188105) is (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-4-one is C=CCN1C(=O)/C(=C\c2ccc3c(c2)OCO3)S/C1=N\c1ccccc1.
What is the InChIKey of (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-4-one?
The InChIKey is BQTZZVQXOYVTDL-KDWIEBRMSA-N. The full InChI is InChI=1S/C20H16N2O3S/c1-2-10-22-19(23)18(26-20(22)21-15-6-4-3-5-7-15)12-14-8-9-16-17(11-14)25-13-24-16/h2-9,11-12H,1,10,13H2/b18-12+,21-20-.
What are the key properties of (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-4-one?
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-4-one has a molecular weight of 364.43 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 2188105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).