3-benzyl-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C22H21NO4S — CID 3290712

IUPAC3-benzyl-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESC=CCc1cc(C=C2SC(=O)N(Cc3ccccc3)C2=O)cc(OC)c1OC
InChIInChI=1S/C22H21NO4S/c1-4-8-17-11-16(12-18(26-2)20(17)27-3)13-19-21(24)23(22(25)28-19)14-15-9-6-5-7-10-15/h4-7,9-13H,1,8,14H2,2-3H3
InChIKeyOTZQDSGBLAHDJG-UHFFFAOYSA-N
MW395.48 g/mol
LogP4.67
Rot. Bonds7

About 3-benzyl-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione

3-benzyl-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 3290712) has the molecular formula C22H21NO4S and a molecular weight of 395.48 g/mol. Its IUPAC name is 3-benzyl-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-benzyl-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID3290712
Molecular FormulaC22H21NO4S
Molecular Weight395.48 g/mol
Exact Mass395.12
IUPAC Name3-benzyl-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESC=CCc1cc(C=C2SC(=O)N(Cc3ccccc3)C2=O)cc(OC)c1OC
InChIInChI=1S/C22H21NO4S/c1-4-8-17-11-16(12-18(26-2)20(17)27-3)13-19-21(24)23(22(25)28-19)14-15-9-6-5-7-10-15/h4-7,9-13H,1,8,14H2,2-3H3
InChIKeyOTZQDSGBLAHDJG-UHFFFAOYSA-N
XLogP4.67
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5E)-3-[(3-bromophenyl)methyl]-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126164927
(5E)-3-(2-methoxyethyl)-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126151810
(5E)-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
CID 126140988
2-[[(5Z)-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 126173286
(5Z)-3-benzyl-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]imidazolidine-2,4-dione
CID 126201974
(5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124640605
3-[(4-chlorophenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2899189
3-[(4-methylphenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1498743
(5E)-3-benzyl-2-benzylimino-5-[(3-methoxy-5-prop-2-enyl-4-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 126097704
(5E)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 21377102
(5E)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
CID 126132329
3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 3689530

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-benzyl-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 3290712) is 3-benzyl-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-benzyl-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-benzyl-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione is C=CCc1cc(C=C2SC(=O)N(Cc3ccccc3)C2=O)cc(OC)c1OC.
What is the InChIKey of 3-benzyl-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is OTZQDSGBLAHDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4S/c1-4-8-17-11-16(12-18(26-2)20(17)27-3)13-19-21(24)23(22(25)28-19)14-15-9-6-5-7-10-15/h4-7,9-13H,1,8,14H2,2-3H3.
What are the key properties of 3-benzyl-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
3-benzyl-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 395.48 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 3290712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).