5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one

C20H19BrN2O3S — CID 135478571

IUPAC5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
SMILESCCOc1cc(C=C2S/C(=N/c3ccc(CC)cc3)NC2=O)cc(Br)c1O
InChIInChI=1S/C20H19BrN2O3S/c1-3-12-5-7-14(8-6-12)22-20-23-19(25)17(27-20)11-13-9-15(21)18(24)16(10-13)26-4-2/h5-11,24H,3-4H2,1-2H3,(H,22,23,25)
InChIKeyIZLHGUSAPDPEFD-UHFFFAOYSA-N
MW447.35 g/mol
LogP5.01
Rot. Bonds5

About 5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one

5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 135478571) has the molecular formula C20H19BrN2O3S and a molecular weight of 447.35 g/mol. Its IUPAC name is 5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
PubChem CID135478571
Molecular FormulaC20H19BrN2O3S
Molecular Weight447.35 g/mol
Exact Mass446.03
IUPAC Name5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
SMILESCCOc1cc(C=C2S/C(=N/c3ccc(CC)cc3)NC2=O)cc(Br)c1O
InChIInChI=1S/C20H19BrN2O3S/c1-3-12-5-7-14(8-6-12)22-20-23-19(25)17(27-20)11-13-9-15(21)18(24)16(10-13)26-4-2/h5-11,24H,3-4H2,1-2H3,(H,22,23,25)
InChIKeyIZLHGUSAPDPEFD-UHFFFAOYSA-N
XLogP5.01
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.35
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135414214
(5Z)-5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 137020158
(5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135645883
(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137139469
(5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one
CID 137044185
ethyl 2-[2-bromo-4-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 135399344
5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135478484
(5E)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-2-(4-iodophenyl)imino-1,3-thiazolidin-4-one
CID 137063888
5-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135505887
(5Z)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 137073735
5-[(4-ethylphenyl)methylidene]-2-(4-hydroxyphenyl)imino-1,3-thiazolidin-4-one
CID 135473662
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 135475747

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one (CID 135478571) is 5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one is CCOc1cc(C=C2S/C(=N/c3ccc(CC)cc3)NC2=O)cc(Br)c1O.
What is the InChIKey of 5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is IZLHGUSAPDPEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O3S/c1-3-12-5-7-14(8-6-12)22-20-23-19(25)17(27-20)11-13-9-15(21)18(24)16(10-13)26-4-2/h5-11,24H,3-4H2,1-2H3,(H,22,23,25).
What are the key properties of 5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one?
5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 447.35 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 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]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135478571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).