(5Z)-5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one

C25H20BrClN2O3S — CID 137074955

IUPAC(5Z)-5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=C2\S/C(=N/c3ccc(Cl)cc3)NC2=O)cc(Br)c1OCc1ccc(C)cc1
InChIInChI=1S/C25H20BrClN2O3S/c1-15-3-5-16(6-4-15)14-32-23-20(26)11-17(12-21(23)31-2)13-22-24(30)29-25(33-22)28-19-9-7-18(27)8-10-19/h3-13H,14H2,1-2H3,(H,28,29,30)/b22-13-
InChIKeyTZNCBGDIQMMHNZ-XKZIYDEJSA-N
MW543.87 g/mol
LogP6.89
Rot. Bonds6

About (5Z)-5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one

(5Z)-5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137074955) has the molecular formula C25H20BrClN2O3S and a molecular weight of 543.87 g/mol. Its IUPAC name is (5Z)-5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one
PubChem CID137074955
Molecular FormulaC25H20BrClN2O3S
Molecular Weight543.87 g/mol
Exact Mass542.01
IUPAC Name(5Z)-5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=C2\S/C(=N/c3ccc(Cl)cc3)NC2=O)cc(Br)c1OCc1ccc(C)cc1
InChIInChI=1S/C25H20BrClN2O3S/c1-15-3-5-16(6-4-15)14-32-23-20(26)11-17(12-21(23)31-2)13-22-24(30)29-25(33-22)28-19-9-7-18(27)8-10-19/h3-13H,14H2,1-2H3,(H,28,29,30)/b22-13-
InChIKeyTZNCBGDIQMMHNZ-XKZIYDEJSA-N
XLogP6.89
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.87
LogP ≤ 56.89
H-Bond Donors ≤ 51
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

(5Z)-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137070240
(5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 137024941
(5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137080113
(5Z)-5-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137074402
(5Z)-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137075284
4-[[2-bromo-4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 137075342
(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-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 137074100
(5Z)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 137071971
4-[[2-bromo-4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 137074962
(5E)-5-[(3-bromo-4-hexoxy-5-methoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137070855

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one (CID 137074955) is (5Z)-5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one is COc1cc(/C=C2\S/C(=N/c3ccc(Cl)cc3)NC2=O)cc(Br)c1OCc1ccc(C)cc1.
What is the InChIKey of (5Z)-5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is TZNCBGDIQMMHNZ-XKZIYDEJSA-N. The full InChI is InChI=1S/C25H20BrClN2O3S/c1-15-3-5-16(6-4-15)14-32-23-20(26)11-17(12-21(23)31-2)13-22-24(30)29-25(33-22)28-19-9-7-18(27)8-10-19/h3-13H,14H2,1-2H3,(H,28,29,30)/b22-13-.
What are the key properties of (5Z)-5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one?
(5Z)-5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 543.87 g/mol, XLogP of 6.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137074955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).