ethyl 2-[5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C23H23NO6S — CID 4279913

IUPACethyl 2-[5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCCOC(=O)CN1C(=O)SC(=Cc2ccc(OCc3ccccc3)c(OCC)c2)C1=O
InChIInChI=1S/C23H23NO6S/c1-3-28-19-12-17(10-11-18(19)30-15-16-8-6-5-7-9-16)13-20-22(26)24(23(27)31-20)14-21(25)29-4-2/h5-13H,3-4,14-15H2,1-2H3
InChIKeyRBCTWDHCIPGJIU-UHFFFAOYSA-N
MW441.51 g/mol
LogP4.26
Rot. Bonds9

About ethyl 2-[5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

ethyl 2-[5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 4279913) has the molecular formula C23H23NO6S and a molecular weight of 441.51 g/mol. Its IUPAC name is ethyl 2-[5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
PubChem CID4279913
Molecular FormulaC23H23NO6S
Molecular Weight441.51 g/mol
Exact Mass441.12
IUPAC Nameethyl 2-[5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCCOC(=O)CN1C(=O)SC(=Cc2ccc(OCc3ccccc3)c(OCC)c2)C1=O
InChIInChI=1S/C23H23NO6S/c1-3-28-19-12-17(10-11-18(19)30-15-16-8-6-5-7-9-16)13-20-22(26)24(23(27)31-20)14-21(25)29-4-2/h5-13H,3-4,14-15H2,1-2H3
InChIKeyRBCTWDHCIPGJIU-UHFFFAOYSA-N
XLogP4.26
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 2911130
2-methylpropyl 2-[(5Z)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126222101
2-[5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 4579043
(5E)-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-[(3-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124665501
ethyl 2-[(5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2261442
propan-2-yl 2-[(5E)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642425
2-methylpropyl 2-[(5Z)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126205731
N-(4-chlorophenyl)-2-[(5E)-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126173802
propan-2-yl 2-[(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642406
(5E)-3-[(2-bromophenyl)methyl]-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124667391
(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
CID 126012095
(5E)-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126031348

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of ethyl 2-[5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 4279913) is ethyl 2-[5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is CCOC(=O)CN1C(=O)SC(=Cc2ccc(OCc3ccccc3)c(OCC)c2)C1=O.
What is the InChIKey of ethyl 2-[5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The InChIKey is RBCTWDHCIPGJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO6S/c1-3-28-19-12-17(10-11-18(19)30-15-16-8-6-5-7-9-16)13-20-22(26)24(23(27)31-20)14-21(25)29-4-2/h5-13H,3-4,14-15H2,1-2H3.
What are the key properties of ethyl 2-[5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
ethyl 2-[5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 441.51 g/mol, XLogP of 4.26, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 4279913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).