5-[(3-ethoxy-4-hydroxy-5-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C13H13NO4S — CID 123616506

IUPAC5-[(3-ethoxy-4-hydroxy-5-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc(C=C2SC(=O)NC2=O)cc(C)c1O
InChIInChI=1S/C13H13NO4S/c1-3-18-9-5-8(4-7(2)11(9)15)6-10-12(16)14-13(17)19-10/h4-6,15H,3H2,1-2H3,(H,14,16,17)
InChIKeyIHAMNDOGJMRBQB-UHFFFAOYSA-N
MW279.32 g/mol
LogP2.42
Rot. Bonds3

About 5-[(3-ethoxy-4-hydroxy-5-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione

5-[(3-ethoxy-4-hydroxy-5-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 123616506) has the molecular formula C13H13NO4S and a molecular weight of 279.32 g/mol. Its IUPAC name is 5-[(3-ethoxy-4-hydroxy-5-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(3-ethoxy-4-hydroxy-5-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID123616506
Molecular FormulaC13H13NO4S
Molecular Weight279.32 g/mol
Exact Mass279.06
IUPAC Name5-[(3-ethoxy-4-hydroxy-5-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc(C=C2SC(=O)NC2=O)cc(C)c1O
InChIInChI=1S/C13H13NO4S/c1-3-18-9-5-8(4-7(2)11(9)15)6-10-12(16)14-13(17)19-10/h4-6,15H,3H2,1-2H3,(H,14,16,17)
InChIKeyIHAMNDOGJMRBQB-UHFFFAOYSA-N
XLogP2.42
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(5E)-5-[(3,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 71296821
5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 158844505
(5E)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 156601276
5-[[3-chloro-4-[2-(3,5-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2895775
(5Z)-5-[[4-[3-(2,3-dimethylphenoxy)propoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2230499
5-[(3-butoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 73069342
(5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1232264
5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 54114505
(5Z)-2-(2,3-dimethylphenyl)imino-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137118375
(5Z)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1232247
2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]-N-(4-hydroxyphenyl)acetamide
CID 16634196
5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 3100428

Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethoxy-4-hydroxy-5-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[(3-ethoxy-4-hydroxy-5-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 123616506) is 5-[(3-ethoxy-4-hydroxy-5-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[(3-ethoxy-4-hydroxy-5-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[(3-ethoxy-4-hydroxy-5-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione is CCOc1cc(C=C2SC(=O)NC2=O)cc(C)c1O.
What is the InChIKey of 5-[(3-ethoxy-4-hydroxy-5-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is IHAMNDOGJMRBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S/c1-3-18-9-5-8(4-7(2)11(9)15)6-10-12(16)14-13(17)19-10/h4-6,15H,3H2,1-2H3,(H,14,16,17).
What are the key properties of 5-[(3-ethoxy-4-hydroxy-5-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
5-[(3-ethoxy-4-hydroxy-5-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 279.32 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethoxy-4-hydroxy-5-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 123616506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).