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

C18H14BrClN2O2S — CID 137064556

IUPAC(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C=C2\S/C(=N/c3cccc(Cl)c3C)NC2=O)cc1Br
InChIInChI=1S/C18H14BrClN2O2S/c1-10-13(20)4-3-5-14(10)21-18-22-17(23)16(25-18)9-11-6-7-15(24-2)12(19)8-11/h3-9H,1-2H3,(H,21,22,23)/b16-9-
InChIKeyFSMYXUUPYXSMGA-SXGWCWSVSA-N
MW437.75 g/mol
LogP5.31
Rot. Bonds3

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

(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137064556) has the molecular formula C18H14BrClN2O2S and a molecular weight of 437.75 g/mol. Its IUPAC name is (5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
PubChem CID137064556
Molecular FormulaC18H14BrClN2O2S
Molecular Weight437.75 g/mol
Exact Mass435.96
IUPAC Name(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C=C2\S/C(=N/c3cccc(Cl)c3C)NC2=O)cc1Br
InChIInChI=1S/C18H14BrClN2O2S/c1-10-13(20)4-3-5-14(10)21-18-22-17(23)16(25-18)9-11-6-7-15(24-2)12(19)8-11/h3-9H,1-2H3,(H,21,22,23)/b16-9-
InChIKeyFSMYXUUPYXSMGA-SXGWCWSVSA-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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135448811
(5E)-2-(3-chloro-2-methylphenyl)imino-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137136702
(5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137136436
(5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137136630
2-(3-chloro-2-methylphenyl)imino-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135452699
2-(3-chloro-2-methylphenyl)imino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135447199
(5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135448786
(5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137064687
(5E)-2-(3-chloro-2-methylphenyl)imino-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137018025
(5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135708565
(5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(4-ethoxy-3-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135435666
(5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137117381

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one (CID 137064556) is (5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one is COc1ccc(/C=C2\S/C(=N/c3cccc(Cl)c3C)NC2=O)cc1Br.
What is the InChIKey of (5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is FSMYXUUPYXSMGA-SXGWCWSVSA-N. The full InChI is InChI=1S/C18H14BrClN2O2S/c1-10-13(20)4-3-5-14(10)21-18-22-17(23)16(25-18)9-11-6-7-15(24-2)12(19)8-11/h3-9H,1-2H3,(H,21,22,23)/b16-9-.
What are the key properties of (5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one?
(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2-(3-chloro-2-methylphenyl)imino-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 (5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137064556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).