(5Z)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione

C23H23NO4S — CID 126014634

IUPAC(5Z)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
SMILESC=CCOc1ccc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)cc1OCC
InChIInChI=1S/C23H23NO4S/c1-3-14-28-19-11-10-18(15-20(19)27-4-2)16-21-22(25)24(23(26)29-21)13-12-17-8-6-5-7-9-17/h3,5-11,15-16H,1,4,12-14H2,2H3/b21-16-
InChIKeyVBDBYIDEPLCDMZ-PGMHBOJBSA-N
MW409.51 g/mol
LogP4.93
Rot. Bonds9

About (5Z)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione

(5Z)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126014634) has the molecular formula C23H23NO4S and a molecular weight of 409.51 g/mol. Its IUPAC name is (5Z)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
PubChem CID126014634
Molecular FormulaC23H23NO4S
Molecular Weight409.51 g/mol
Exact Mass409.13
IUPAC Name(5Z)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
SMILESC=CCOc1ccc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)cc1OCC
InChIInChI=1S/C23H23NO4S/c1-3-14-28-19-11-10-18(15-20(19)27-4-2)16-21-22(25)24(23(26)29-21)13-12-17-8-6-5-7-9-17/h3,5-11,15-16H,1,4,12-14H2,2H3/b21-16-
InChIKeyVBDBYIDEPLCDMZ-PGMHBOJBSA-N
XLogP4.93
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.93
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

(5Z)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 2195853
methyl 2-[4-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate
CID 126013646
(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
CID 126012095
(5Z)-5-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
CID 126012899
(5E)-3-[(2-bromophenyl)methyl]-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124667358
(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
CID 126153348
2-[2-ethoxy-4-[(E)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27421323
methyl 2-[4-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 126013596
ethyl 2-[5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 4279913
(5Z)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126334406
2-[4-[(Z)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]acetic acid
CID 6026636
(5E)-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-[(3-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124665501

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione (CID 126014634) is (5Z)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione is C=CCOc1ccc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)cc1OCC.
What is the InChIKey of (5Z)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is VBDBYIDEPLCDMZ-PGMHBOJBSA-N. The full InChI is InChI=1S/C23H23NO4S/c1-3-14-28-19-11-10-18(15-20(19)27-4-2)16-21-22(25)24(23(26)29-21)13-12-17-8-6-5-7-9-17/h3,5-11,15-16H,1,4,12-14H2,2H3/b21-16-.
What are the key properties of (5Z)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione?
(5Z)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 409.51 g/mol, XLogP of 4.93, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126014634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).