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

C15H13NO4S — CID 2287085

IUPAC(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
SMILESC#CCN1C(=O)S/C(=C\c2ccc(O)c(OCC)c2)C1=O
InChIInChI=1S/C15H13NO4S/c1-3-7-16-14(18)13(21-15(16)19)9-10-5-6-11(17)12(8-10)20-4-2/h1,5-6,8-9,17H,4,7H2,2H3/b13-9-
InChIKeyILWYSNBNQVRTLM-LCYFTJDESA-N
MW303.34 g/mol
LogP2.46
Rot. Bonds4

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

(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione (PubChem CID 2287085) has the molecular formula C15H13NO4S and a molecular weight of 303.34 g/mol. Its IUPAC name is (5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
PubChem CID2287085
Molecular FormulaC15H13NO4S
Molecular Weight303.34 g/mol
Exact Mass303.06
IUPAC Name(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
SMILESC#CCN1C(=O)S/C(=C\c2ccc(O)c(OCC)c2)C1=O
InChIInChI=1S/C15H13NO4S/c1-3-7-16-14(18)13(21-15(16)19)9-10-5-6-11(17)12(8-10)20-4-2/h1,5-6,8-9,17H,4,7H2,2H3/b13-9-
InChIKeyILWYSNBNQVRTLM-LCYFTJDESA-N
XLogP2.46
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[(5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 6490507
2-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N,N-di(propan-2-yl)acetamide
CID 126205494
(5E)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 126050694
5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1337391
(5Z)-5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1316339
3-[(3-bromophenyl)methyl]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 5185245
(5E)-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 126053576
5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1316455
(5Z)-5-[(4-methoxy-3-methylphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1235603
(5Z)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1333807
2-[4-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetamide
CID 1227929
2-[2-chloro-4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-6-ethoxyphenoxy]acetic acid
CID 2290359

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione (CID 2287085) is (5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione is C#CCN1C(=O)S/C(=C\c2ccc(O)c(OCC)c2)C1=O.
What is the InChIKey of (5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
The InChIKey is ILWYSNBNQVRTLM-LCYFTJDESA-N. The full InChI is InChI=1S/C15H13NO4S/c1-3-7-16-14(18)13(21-15(16)19)9-10-5-6-11(17)12(8-10)20-4-2/h1,5-6,8-9,17H,4,7H2,2H3/b13-9-.
What are the key properties of (5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione has a molecular weight of 303.34 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 2287085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).