(5Z)-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one

C19H17BrN2O4S — CID 135645921

IUPAC(5Z)-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
SMILESCCOc1ccc(/N=C2\NC(=O)/C(=C/c3cc(Br)cc(OC)c3O)S2)cc1
InChIInChI=1S/C19H17BrN2O4S/c1-3-26-14-6-4-13(5-7-14)21-19-22-18(24)16(27-19)9-11-8-12(20)10-15(25-2)17(11)23/h4-10,23H,3H2,1-2H3,(H,21,22,24)/b16-9-
InChIKeyRDYXDOPNWRCAOU-SXGWCWSVSA-N
MW449.33 g/mol
LogP4.45
Rot. Bonds5

About (5Z)-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one

(5Z)-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 135645921) has the molecular formula C19H17BrN2O4S and a molecular weight of 449.33 g/mol. Its IUPAC name is (5Z)-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
PubChem CID135645921
Molecular FormulaC19H17BrN2O4S
Molecular Weight449.33 g/mol
Exact Mass448.01
IUPAC Name(5Z)-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
SMILESCCOc1ccc(/N=C2\NC(=O)/C(=C/c3cc(Br)cc(OC)c3O)S2)cc1
InChIInChI=1S/C19H17BrN2O4S/c1-3-26-14-6-4-13(5-7-14)21-19-22-18(24)16(27-19)9-11-8-12(20)10-15(25-2)17(11)23/h4-10,23H,3H2,1-2H3,(H,21,22,24)/b16-9-
InChIKeyRDYXDOPNWRCAOU-SXGWCWSVSA-N
XLogP4.45
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.33
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one
CID 135431166
(5E)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137139116
(5Z)-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137155744
(5E)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137080980
(5E)-5-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137139154
(5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135645883
(5E)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137079687
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135420895
5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 135488680
(5Z)-5-[(2,5-dimethylfuran-3-yl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135563308
(5E)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137139041
2-(4-bromophenyl)imino-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135525046

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one (CID 135645921) is (5Z)-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one is CCOc1ccc(/N=C2\NC(=O)/C(=C/c3cc(Br)cc(OC)c3O)S2)cc1.
What is the InChIKey of (5Z)-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is RDYXDOPNWRCAOU-SXGWCWSVSA-N. The full InChI is InChI=1S/C19H17BrN2O4S/c1-3-26-14-6-4-13(5-7-14)21-19-22-18(24)16(27-19)9-11-8-12(20)10-15(25-2)17(11)23/h4-10,23H,3H2,1-2H3,(H,21,22,24)/b16-9-.
What are the key properties of (5Z)-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one?
(5Z)-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 449.33 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135645921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).