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

C19H16BrClN2O3S — CID 137073735

IUPAC(5Z)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one
SMILESCCOc1cc(/C=C2\S/C(=N/c3ccc(Cl)cc3)NC2=O)cc(Br)c1OC
InChIInChI=1S/C19H16BrClN2O3S/c1-3-26-15-9-11(8-14(20)17(15)25-2)10-16-18(24)23-19(27-16)22-13-6-4-12(21)5-7-13/h4-10H,3H2,1-2H3,(H,22,23,24)/b16-10-
InChIKeyCFNVWWHYBMAKJF-YBEGLDIGSA-N
MW467.77 g/mol
LogP5.40
Rot. Bonds5

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

(5Z)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137073735) has the molecular formula C19H16BrClN2O3S and a molecular weight of 467.77 g/mol. Its IUPAC name is (5Z)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one
PubChem CID137073735
Molecular FormulaC19H16BrClN2O3S
Molecular Weight467.77 g/mol
Exact Mass465.98
IUPAC Name(5Z)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one
SMILESCCOc1cc(/C=C2\S/C(=N/c3ccc(Cl)cc3)NC2=O)cc(Br)c1OC
InChIInChI=1S/C19H16BrClN2O3S/c1-3-26-15-9-11(8-14(20)17(15)25-2)10-16-18(24)23-19(27-16)22-13-6-4-12(21)5-7-13/h4-10H,3H2,1-2H3,(H,22,23,24)/b16-10-
InChIKeyCFNVWWHYBMAKJF-YBEGLDIGSA-N
XLogP5.40
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.77
LogP ≤ 55.40
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-bromo-4,5-diethoxyphenyl)methylidene]-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one
CID 137044185
(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137139469
(5E)-2-(4-chlorophenyl)imino-5-[(3,5-dibromo-4-hexoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137070940
5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135478484
4-[[2-bromo-4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 137074962
(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-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 137024941
(5E)-2-(4-chlorophenyl)imino-5-[[3,5-dibromo-4-[(3-ethoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137070857
(5Z)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137069810
(5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 135708591
(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 137075122
2-[2-bromo-4-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(3,4-dichlorophenyl)acetamide
CID 137144886

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one (CID 137073735) is (5Z)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one is CCOc1cc(/C=C2\S/C(=N/c3ccc(Cl)cc3)NC2=O)cc(Br)c1OC.
What is the InChIKey of (5Z)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is CFNVWWHYBMAKJF-YBEGLDIGSA-N. The full InChI is InChI=1S/C19H16BrClN2O3S/c1-3-26-15-9-11(8-14(20)17(15)25-2)10-16-18(24)23-19(27-16)22-13-6-4-12(21)5-7-13/h4-10H,3H2,1-2H3,(H,22,23,24)/b16-10-.
What are the key properties of (5Z)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one?
(5Z)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 467.77 g/mol, XLogP of 5.40, 5 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-ethoxy-4-methoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137073735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).