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

C16H9Br3N2O2S — CID 137063296

IUPAC(5E)-2-(2-bromophenyl)imino-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N/c2ccccc2Br)S/C1=C/c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C16H9Br3N2O2S/c17-9-3-1-2-4-12(9)20-16-21-15(23)13(24-16)7-8-5-10(18)14(22)11(19)6-8/h1-7,22H,(H,20,21,23)/b13-7+
InChIKeyWQEXYYIXJJHVRA-NTUHNPAUSA-N
MW533.04 g/mol
LogP5.57
Rot. Bonds2

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

(5E)-2-(2-bromophenyl)imino-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 137063296) has the molecular formula C16H9Br3N2O2S and a molecular weight of 533.04 g/mol. Its IUPAC name is (5E)-2-(2-bromophenyl)imino-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-2-(2-bromophenyl)imino-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID137063296
Molecular FormulaC16H9Br3N2O2S
Molecular Weight533.04 g/mol
Exact Mass529.79
IUPAC Name(5E)-2-(2-bromophenyl)imino-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N/c2ccccc2Br)S/C1=C/c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C16H9Br3N2O2S/c17-9-3-1-2-4-12(9)20-16-21-15(23)13(24-16)7-8-5-10(18)14(22)11(19)6-8/h1-7,22H,(H,20,21,23)/b13-7+
InChIKeyWQEXYYIXJJHVRA-NTUHNPAUSA-N
XLogP5.57
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.04
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-2-(3-chloro-2-methylphenyl)imino-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137018025
(5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 137172127
(5E)-2-(2-bromophenyl)imino-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 136782339
(5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135645883
(5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137064740
(5Z)-5-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 135411700
(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-2-(2-hydroxyphenyl)imino-1,3-thiazolidin-4-one
CID 135539318
5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135414214
5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-2-(3-bromophenyl)imino-1,3-thiazolidin-4-one
CID 135515725
5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 135527532
(5Z)-2-(2-bromophenyl)imino-5-[(2,4-dichlorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135844599
(5E)-5-[(3-bromo-5-chloro-4-hydroxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137051209

Frequently Asked Questions

What is the IUPAC name of (5E)-2-(2-bromophenyl)imino-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-2-(2-bromophenyl)imino-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 137063296) is (5E)-2-(2-bromophenyl)imino-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-2-(2-bromophenyl)imino-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-2-(2-bromophenyl)imino-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one is O=C1N/C(=N/c2ccccc2Br)S/C1=C/c1cc(Br)c(O)c(Br)c1.
What is the InChIKey of (5E)-2-(2-bromophenyl)imino-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is WQEXYYIXJJHVRA-NTUHNPAUSA-N. The full InChI is InChI=1S/C16H9Br3N2O2S/c17-9-3-1-2-4-12(9)20-16-21-15(23)13(24-16)7-8-5-10(18)14(22)11(19)6-8/h1-7,22H,(H,20,21,23)/b13-7+.
What are the key properties of (5E)-2-(2-bromophenyl)imino-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one?
(5E)-2-(2-bromophenyl)imino-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 533.04 g/mol, XLogP of 5.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-(2-bromophenyl)imino-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137063296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).