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

C15H14BrNO4S — CID 6614570

IUPAC5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
SMILESC=CCN1C(=O)SC(=Cc2cc(Br)c(O)c(OCC)c2)C1=O
InChIInChI=1S/C15H14BrNO4S/c1-3-5-17-14(19)12(22-15(17)20)8-9-6-10(16)13(18)11(7-9)21-4-2/h3,6-8,18H,1,4-5H2,2H3
InChIKeyKRXLOXQDLPIXLO-UHFFFAOYSA-N
MW384.25 g/mol
LogP3.78
Rot. Bonds5

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

5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione (PubChem CID 6614570) has the molecular formula C15H14BrNO4S and a molecular weight of 384.25 g/mol. Its IUPAC name is 5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
PubChem CID6614570
Molecular FormulaC15H14BrNO4S
Molecular Weight384.25 g/mol
Exact Mass382.98
IUPAC Name5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
SMILESC=CCN1C(=O)SC(=Cc2cc(Br)c(O)c(OCC)c2)C1=O
InChIInChI=1S/C15H14BrNO4S/c1-3-5-17-14(19)12(22-15(17)20)8-9-6-10(16)13(18)11(7-9)21-4-2/h3,6-8,18H,1,4-5H2,2H3
InChIKeyKRXLOXQDLPIXLO-UHFFFAOYSA-N
XLogP3.78
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.25
LogP ≤ 53.78
H-Bond Donors ≤ 51
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

(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 126073511
5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 2928293
(5Z)-5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 1235610
(5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126140553
(5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 126073750
(5Z)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1327427
(5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 126074320
2-[2-bromo-4-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126108919
ethyl (2S)-2-[(5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 40853295
(5Z)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 1235596
ethyl 2-[2-bromo-4-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 126071487
(5E)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 126110152

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione (CID 6614570) is 5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione is C=CCN1C(=O)SC(=Cc2cc(Br)c(O)c(OCC)c2)C1=O.
What is the InChIKey of 5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
The InChIKey is KRXLOXQDLPIXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO4S/c1-3-5-17-14(19)12(22-15(17)20)8-9-6-10(16)13(18)11(7-9)21-4-2/h3,6-8,18H,1,4-5H2,2H3.
What are the key properties of 5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione has a molecular weight of 384.25 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 6614570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).