(5E)-5-[(3-bromo-5-chloro-4-hydroxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one

C17H12BrClN2O2S — CID 137051209

IUPAC(5E)-5-[(3-bromo-5-chloro-4-hydroxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
SMILESCc1ccc(/N=C2/NC(=O)/C(=C\c3cc(Cl)c(O)c(Br)c3)S2)cc1
InChIInChI=1S/C17H12BrClN2O2S/c1-9-2-4-11(5-3-9)20-17-21-16(23)14(24-17)8-10-6-12(18)15(22)13(19)7-10/h2-8,22H,1H3,(H,20,21,23)/b14-8+
InChIKeyZFYYIYDHBWDULC-RIYZIHGNSA-N
MW423.72 g/mol
LogP5.01
Rot. Bonds2

About (5E)-5-[(3-bromo-5-chloro-4-hydroxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[(3-bromo-5-chloro-4-hydroxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137051209) has the molecular formula C17H12BrClN2O2S and a molecular weight of 423.72 g/mol. Its IUPAC name is (5E)-5-[(3-bromo-5-chloro-4-hydroxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(3-bromo-5-chloro-4-hydroxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
PubChem CID137051209
Molecular FormulaC17H12BrClN2O2S
Molecular Weight423.72 g/mol
Exact Mass421.95
IUPAC Name(5E)-5-[(3-bromo-5-chloro-4-hydroxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
SMILESCc1ccc(/N=C2/NC(=O)/C(=C\c3cc(Cl)c(O)c(Br)c3)S2)cc1
InChIInChI=1S/C17H12BrClN2O2S/c1-9-2-4-11(5-3-9)20-17-21-16(23)14(24-17)8-10-6-12(18)15(22)13(19)7-10/h2-8,22H,1H3,(H,20,21,23)/b14-8+
InChIKeyZFYYIYDHBWDULC-RIYZIHGNSA-N
XLogP5.01
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.72
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'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-5-chloro-4-methoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137050314
(5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137064740
(5Z)-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137075284
(5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135645883
(5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 137172127
(5E)-5-[(4-chlorophenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135404507
(5Z)-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137070240
(5E)-2-(3-chloro-2-methylphenyl)imino-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137018025
(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 137063183
(5E)-5-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 137088984
5-[(3-bromophenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135523188
ethyl 2-[2-bromo-6-chloro-4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 137139292

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-bromo-5-chloro-4-hydroxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(3-bromo-5-chloro-4-hydroxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one (CID 137051209) is (5E)-5-[(3-bromo-5-chloro-4-hydroxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(3-bromo-5-chloro-4-hydroxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(3-bromo-5-chloro-4-hydroxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one is Cc1ccc(/N=C2/NC(=O)/C(=C\c3cc(Cl)c(O)c(Br)c3)S2)cc1.
What is the InChIKey of (5E)-5-[(3-bromo-5-chloro-4-hydroxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is ZFYYIYDHBWDULC-RIYZIHGNSA-N. The full InChI is InChI=1S/C17H12BrClN2O2S/c1-9-2-4-11(5-3-9)20-17-21-16(23)14(24-17)8-10-6-12(18)15(22)13(19)7-10/h2-8,22H,1H3,(H,20,21,23)/b14-8+.
What are the key properties of (5E)-5-[(3-bromo-5-chloro-4-hydroxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?
(5E)-5-[(3-bromo-5-chloro-4-hydroxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 423.72 g/mol, XLogP of 5.01, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-bromo-5-chloro-4-hydroxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137051209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).