(5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one

C18H14Br2N2O3S — CID 135645883

IUPAC(5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
SMILESCCOc1ccc(/N=C2\NC(=O)/C(=C/c3cc(Br)c(O)c(Br)c3)S2)cc1
InChIInChI=1S/C18H14Br2N2O3S/c1-2-25-12-5-3-11(4-6-12)21-18-22-17(24)15(26-18)9-10-7-13(19)16(23)14(20)8-10/h3-9,23H,2H2,1H3,(H,21,22,24)/b15-9-
InChIKeyLHXHTIFCTTZTEH-DHDCSXOGSA-N
MW498.20 g/mol
LogP5.21
Rot. Bonds4

About (5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one

(5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 135645883) has the molecular formula C18H14Br2N2O3S and a molecular weight of 498.20 g/mol. Its IUPAC name is (5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
PubChem CID135645883
Molecular FormulaC18H14Br2N2O3S
Molecular Weight498.20 g/mol
Exact Mass495.91
IUPAC Name(5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
SMILESCCOc1ccc(/N=C2\NC(=O)/C(=C/c3cc(Br)c(O)c(Br)c3)S2)cc1
InChIInChI=1S/C18H14Br2N2O3S/c1-2-25-12-5-3-11(4-6-12)21-18-22-17(24)15(26-18)9-10-7-13(19)16(23)14(20)8-10/h3-9,23H,2H2,1H3,(H,21,22,24)/b15-9-
InChIKeyLHXHTIFCTTZTEH-DHDCSXOGSA-N
XLogP5.21
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.20
LogP ≤ 55.21
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

(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137139469
5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135414214
5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 135478571
(5E)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135836301
(5E)-5-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137079562
5-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135505887
5-benzylidene-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135486653
ethyl 2-[2-bromo-6-chloro-4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 137139292
(5E)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137139062
(5Z)-2-(4-ethoxyphenyl)imino-5-[(4-iodophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137065155
5-[(4-ethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135420449
(5E)-5-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137139084

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one (CID 135645883) is (5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one is CCOc1ccc(/N=C2\NC(=O)/C(=C/c3cc(Br)c(O)c(Br)c3)S2)cc1.
What is the InChIKey of (5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is LHXHTIFCTTZTEH-DHDCSXOGSA-N. The full InChI is InChI=1S/C18H14Br2N2O3S/c1-2-25-12-5-3-11(4-6-12)21-18-22-17(24)15(26-18)9-10-7-13(19)16(23)14(20)8-10/h3-9,23H,2H2,1H3,(H,21,22,24)/b15-9-.
What are the key properties of (5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one?
(5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 498.20 g/mol, XLogP of 5.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135645883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).