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

C18H14BrClN2O2S — CID 135494750

IUPAC(5E)-2-(4-bromo-2-methylphenyl)imino-5-[(3-chloro-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C=C2/S/C(=N\c3ccc(Br)cc3C)NC2=O)cc1Cl
InChIInChI=1S/C18H14BrClN2O2S/c1-10-7-12(19)4-5-14(10)21-18-22-17(23)16(25-18)9-11-3-6-15(24-2)13(20)8-11/h3-9H,1-2H3,(H,21,22,23)/b16-9+
InChIKeyJGMVFJLFZKPFLZ-CXUHLZMHSA-N
MW437.75 g/mol
LogP5.31
Rot. Bonds3

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

(5E)-2-(4-bromo-2-methylphenyl)imino-5-[(3-chloro-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 135494750) has the molecular formula C18H14BrClN2O2S and a molecular weight of 437.75 g/mol. Its IUPAC name is (5E)-2-(4-bromo-2-methylphenyl)imino-5-[(3-chloro-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-2-(4-bromo-2-methylphenyl)imino-5-[(3-chloro-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID135494750
Molecular FormulaC18H14BrClN2O2S
Molecular Weight437.75 g/mol
Exact Mass435.96
IUPAC Name(5E)-2-(4-bromo-2-methylphenyl)imino-5-[(3-chloro-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C=C2/S/C(=N\c3ccc(Br)cc3C)NC2=O)cc1Cl
InChIInChI=1S/C18H14BrClN2O2S/c1-10-7-12(19)4-5-14(10)21-18-22-17(23)16(25-18)9-11-3-6-15(24-2)13(20)8-11/h3-9H,1-2H3,(H,21,22,23)/b16-9+
InChIKeyJGMVFJLFZKPFLZ-CXUHLZMHSA-N
XLogP5.31
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.75
LogP ≤ 55.31
H-Bond Donors ≤ 51
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)-2-(4-bromo-2-chlorophenyl)imino-5-[(3-chloro-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135696965
2-(4-bromo-2-chlorophenyl)imino-5-[(3-chloro-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135431165
(5Z)-2-(4-bromo-2-chlorophenyl)imino-5-[(3-chloro-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135641342
5-[(3-chloro-4-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135543283
(5Z)-5-[(3-chloro-4-methoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 137075264
4-[[4-[(E)-[2-(4-bromo-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 137044081
(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137064556
(5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135448811
(5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137118757
(5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135448786
(5E)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 137089519
(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137064808

Frequently Asked Questions

What is the IUPAC name of (5E)-2-(4-bromo-2-methylphenyl)imino-5-[(3-chloro-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-2-(4-bromo-2-methylphenyl)imino-5-[(3-chloro-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 135494750) is (5E)-2-(4-bromo-2-methylphenyl)imino-5-[(3-chloro-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-2-(4-bromo-2-methylphenyl)imino-5-[(3-chloro-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-2-(4-bromo-2-methylphenyl)imino-5-[(3-chloro-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one is COc1ccc(/C=C2/S/C(=N\c3ccc(Br)cc3C)NC2=O)cc1Cl.
What is the InChIKey of (5E)-2-(4-bromo-2-methylphenyl)imino-5-[(3-chloro-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is JGMVFJLFZKPFLZ-CXUHLZMHSA-N. The full InChI is InChI=1S/C18H14BrClN2O2S/c1-10-7-12(19)4-5-14(10)21-18-22-17(23)16(25-18)9-11-3-6-15(24-2)13(20)8-11/h3-9H,1-2H3,(H,21,22,23)/b16-9+.
What are the key properties of (5E)-2-(4-bromo-2-methylphenyl)imino-5-[(3-chloro-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
(5E)-2-(4-bromo-2-methylphenyl)imino-5-[(3-chloro-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 437.75 g/mol, XLogP of 5.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-(4-bromo-2-methylphenyl)imino-5-[(3-chloro-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135494750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).