4-[[2-ethoxy-4-[(E)-[3-[(2S)-1-ethoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid

C25H25NO8S — CID 126019894

IUPAC4-[[2-ethoxy-4-[(E)-[3-[(2S)-1-ethoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
SMILESCCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(OCC)c2)C1=O
InChIInChI=1S/C25H25NO8S/c1-4-32-20-12-17(8-11-19(20)34-14-16-6-9-18(10-7-16)23(28)29)13-21-22(27)26(25(31)35-21)15(3)24(30)33-5-2/h6-13,15H,4-5,14H2,1-3H3,(H,28,29)/b21-13+/t15-/m0/s1
InChIKeyUILDHHVZKBBQFK-PCXKXAPESA-N
MW499.54 g/mol
LogP4.35
Rot. Bonds10

About 4-[[2-ethoxy-4-[(E)-[3-[(2S)-1-ethoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid

4-[[2-ethoxy-4-[(E)-[3-[(2S)-1-ethoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 126019894) has the molecular formula C25H25NO8S and a molecular weight of 499.54 g/mol. Its IUPAC name is 4-[[2-ethoxy-4-[(E)-[3-[(2S)-1-ethoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-ethoxy-4-[(E)-[3-[(2S)-1-ethoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
PubChem CID126019894
Molecular FormulaC25H25NO8S
Molecular Weight499.54 g/mol
Exact Mass499.13
IUPAC Name4-[[2-ethoxy-4-[(E)-[3-[(2S)-1-ethoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
SMILESCCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(OCC)c2)C1=O
InChIInChI=1S/C25H25NO8S/c1-4-32-20-12-17(8-11-19(20)34-14-16-6-9-18(10-7-16)23(28)29)13-21-22(27)26(25(31)35-21)15(3)24(30)33-5-2/h6-13,15H,4-5,14H2,1-3H3,(H,28,29)/b21-13+/t15-/m0/s1
InChIKeyUILDHHVZKBBQFK-PCXKXAPESA-N
XLogP4.35
TPSA119.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

3-[[4-[(E)-[3-(1-ethoxy-1-oxopropan-2-yl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 6103252
methyl (2S)-2-[(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126072906
methyl (2R)-2-[(5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126072015
4-[(Z)-[3-(1-ethoxy-1-oxopropan-2-yl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 6109825
4-[[4-[(E)-[3-[(2R)-1-ethoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzoic acid
CID 126027458
4-[[4-[(E)-[3-[(2S)-1-ethoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid
CID 126016607
4-[[4-[(Z)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 1210431
3-[[2-chloro-4-[[3-(1-ethoxy-1-oxopropan-2-yl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 3744075
(5E)-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126031348
methyl (2S)-2-[(5E)-5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126105218
methyl (2S)-2-[(5Z)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 1210168
methyl (2S)-2-[(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 1210412

Frequently Asked Questions

What is the IUPAC name of 4-[[2-ethoxy-4-[(E)-[3-[(2S)-1-ethoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-ethoxy-4-[(E)-[3-[(2S)-1-ethoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid (CID 126019894) is 4-[[2-ethoxy-4-[(E)-[3-[(2S)-1-ethoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-ethoxy-4-[(E)-[3-[(2S)-1-ethoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-ethoxy-4-[(E)-[3-[(2S)-1-ethoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid is CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(OCC)c2)C1=O.
What is the InChIKey of 4-[[2-ethoxy-4-[(E)-[3-[(2S)-1-ethoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid?
The InChIKey is UILDHHVZKBBQFK-PCXKXAPESA-N. The full InChI is InChI=1S/C25H25NO8S/c1-4-32-20-12-17(8-11-19(20)34-14-16-6-9-18(10-7-16)23(28)29)13-21-22(27)26(25(31)35-21)15(3)24(30)33-5-2/h6-13,15H,4-5,14H2,1-3H3,(H,28,29)/b21-13+/t15-/m0/s1.
What are the key properties of 4-[[2-ethoxy-4-[(E)-[3-[(2S)-1-ethoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid?
4-[[2-ethoxy-4-[(E)-[3-[(2S)-1-ethoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 499.54 g/mol, XLogP of 4.35, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-ethoxy-4-[(E)-[3-[(2S)-1-ethoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126019894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).