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

C18H14BrClN2O2S — CID 137050314

IUPAC(5E)-5-[(3-bromo-5-chloro-4-methoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
SMILESCOc1c(Cl)cc(/C=C2/S/C(=N\c3ccc(C)cc3)NC2=O)cc1Br
InChIInChI=1S/C18H14BrClN2O2S/c1-10-3-5-12(6-4-10)21-18-22-17(23)15(25-18)9-11-7-13(19)16(24-2)14(20)8-11/h3-9H,1-2H3,(H,21,22,23)/b15-9+
InChIKeyINLRWVCFRSLQNC-OQLLNIDSSA-N
MW437.75 g/mol
LogP5.31
Rot. Bonds3

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

(5E)-5-[(3-bromo-5-chloro-4-methoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137050314) has the molecular formula C18H14BrClN2O2S and a molecular weight of 437.75 g/mol. Its IUPAC name is (5E)-5-[(3-bromo-5-chloro-4-methoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(3-bromo-5-chloro-4-methoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
PubChem CID137050314
Molecular FormulaC18H14BrClN2O2S
Molecular Weight437.75 g/mol
Exact Mass435.96
IUPAC Name(5E)-5-[(3-bromo-5-chloro-4-methoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
SMILESCOc1c(Cl)cc(/C=C2/S/C(=N\c3ccc(C)cc3)NC2=O)cc1Br
InChIInChI=1S/C18H14BrClN2O2S/c1-10-3-5-12(6-4-10)21-18-22-17(23)15(25-18)9-11-7-13(19)16(24-2)14(20)8-11/h3-9H,1-2H3,(H,21,22,23)/b15-9+
InChIKeyINLRWVCFRSLQNC-OQLLNIDSSA-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)-5-[(3-bromo-5-chloro-4-hydroxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137051209
(5Z)-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137075284
5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135442315
(5Z)-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137070240
(5Z)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135451319
(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137050390
(5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 135708591
(5Z)-5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 137074955
(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137080144
(5Z)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137074515
(5Z)-5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137074824
(5Z)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 137073735

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-bromo-5-chloro-4-methoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(3-bromo-5-chloro-4-methoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one (CID 137050314) is (5E)-5-[(3-bromo-5-chloro-4-methoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(3-bromo-5-chloro-4-methoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(3-bromo-5-chloro-4-methoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one is COc1c(Cl)cc(/C=C2/S/C(=N\c3ccc(C)cc3)NC2=O)cc1Br.
What is the InChIKey of (5E)-5-[(3-bromo-5-chloro-4-methoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is INLRWVCFRSLQNC-OQLLNIDSSA-N. The full InChI is InChI=1S/C18H14BrClN2O2S/c1-10-3-5-12(6-4-10)21-18-22-17(23)15(25-18)9-11-7-13(19)16(24-2)14(20)8-11/h3-9H,1-2H3,(H,21,22,23)/b15-9+.
What are the key properties of (5E)-5-[(3-bromo-5-chloro-4-methoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?
(5E)-5-[(3-bromo-5-chloro-4-methoxyphenyl)methylidene]-2-(4-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 (5E)-5-[(3-bromo-5-chloro-4-methoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137050314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).