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

C17H12BrClN2O3S — CID 135526645

IUPAC5-[(2-bromo-3-hydroxy-4-methoxyphenyl)methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one
SMILESCOc1ccc(C=C2S/C(=N/c3ccccc3Cl)NC2=O)c(Br)c1O
InChIInChI=1S/C17H12BrClN2O3S/c1-24-12-7-6-9(14(18)15(12)22)8-13-16(23)21-17(25-13)20-11-5-3-2-4-10(11)19/h2-8,22H,1H3,(H,20,21,23)
InChIKeyCNXJHQCUMAEMSJ-UHFFFAOYSA-N
MW439.72 g/mol
LogP4.71
Rot. Bonds3

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

5-[(2-bromo-3-hydroxy-4-methoxyphenyl)methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 135526645) has the molecular formula C17H12BrClN2O3S and a molecular weight of 439.72 g/mol. Its IUPAC name is 5-[(2-bromo-3-hydroxy-4-methoxyphenyl)methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(2-bromo-3-hydroxy-4-methoxyphenyl)methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one
PubChem CID135526645
Molecular FormulaC17H12BrClN2O3S
Molecular Weight439.72 g/mol
Exact Mass437.94
IUPAC Name5-[(2-bromo-3-hydroxy-4-methoxyphenyl)methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one
SMILESCOc1ccc(C=C2S/C(=N/c3ccccc3Cl)NC2=O)c(Br)c1O
InChIInChI=1S/C17H12BrClN2O3S/c1-24-12-7-6-9(14(18)15(12)22)8-13-16(23)21-17(25-13)20-11-5-3-2-4-10(11)19/h2-8,22H,1H3,(H,20,21,23)
InChIKeyCNXJHQCUMAEMSJ-UHFFFAOYSA-N
XLogP4.71
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.72
LogP ≤ 54.71
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-[(2-bromo-3-hydroxy-4-methoxyphenyl)methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 135527202
5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 135488680
6-[(E)-[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid
CID 135948058
(5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137064817
(5Z)-5-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 135411700
(5Z)-2-(2-chlorophenyl)imino-5-[(2-chlorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135490668
(5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(4-methoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-4-one
CID 137064697
(5E)-2-(3-chloro-2-methylphenyl)imino-5-[(4-methoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-4-one
CID 137022125
(5E)-2-(2-chlorophenyl)imino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135569411
(5E)-2-(2-chlorophenyl)imino-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135628758
(5Z)-2-(2-chlorophenyl)imino-5-[[5-[(3,4-dimethylphenyl)diazenyl]-2-hydroxyphenyl]methylidene]-1,3-thiazolidin-4-one
CID 137059824
(5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135448786

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromo-3-hydroxy-4-methoxyphenyl)methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(2-bromo-3-hydroxy-4-methoxyphenyl)methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one (CID 135526645) is 5-[(2-bromo-3-hydroxy-4-methoxyphenyl)methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(2-bromo-3-hydroxy-4-methoxyphenyl)methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(2-bromo-3-hydroxy-4-methoxyphenyl)methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one is COc1ccc(C=C2S/C(=N/c3ccccc3Cl)NC2=O)c(Br)c1O.
What is the InChIKey of 5-[(2-bromo-3-hydroxy-4-methoxyphenyl)methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is CNXJHQCUMAEMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrClN2O3S/c1-24-12-7-6-9(14(18)15(12)22)8-13-16(23)21-17(25-13)20-11-5-3-2-4-10(11)19/h2-8,22H,1H3,(H,20,21,23).
What are the key properties of 5-[(2-bromo-3-hydroxy-4-methoxyphenyl)methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one?
5-[(2-bromo-3-hydroxy-4-methoxyphenyl)methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 439.72 g/mol, XLogP of 4.71, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromo-3-hydroxy-4-methoxyphenyl)methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135526645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).