(5E)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(3-iodophenyl)imino-1,3-thiazolidin-4-one

C25H20BrIN2O3S — CID 137062899

IUPAC(5E)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(3-iodophenyl)imino-1,3-thiazolidin-4-one
SMILESCCOc1cc(/C=C2/S/C(=N\c3cccc(I)c3)NC2=O)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C25H20BrIN2O3S/c1-2-31-21-12-17(11-20(26)23(21)32-15-16-7-4-3-5-8-16)13-22-24(30)29-25(33-22)28-19-10-6-9-18(27)14-19/h3-14H,2,15H2,1H3,(H,28,29,30)/b22-13+
InChIKeyFUFUNZYHGOIJFD-LPYMAVHISA-N
MW635.32 g/mol
LogP6.92
Rot. Bonds7

About (5E)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(3-iodophenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(3-iodophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137062899) has the molecular formula C25H20BrIN2O3S and a molecular weight of 635.32 g/mol. Its IUPAC name is (5E)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(3-iodophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(3-iodophenyl)imino-1,3-thiazolidin-4-one
PubChem CID137062899
Molecular FormulaC25H20BrIN2O3S
Molecular Weight635.32 g/mol
Exact Mass633.94
IUPAC Name(5E)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(3-iodophenyl)imino-1,3-thiazolidin-4-one
SMILESCCOc1cc(/C=C2/S/C(=N\c3cccc(I)c3)NC2=O)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C25H20BrIN2O3S/c1-2-31-21-12-17(11-20(26)23(21)32-15-16-7-4-3-5-8-16)13-22-24(30)29-25(33-22)28-19-10-6-9-18(27)14-19/h3-14H,2,15H2,1H3,(H,28,29,30)/b22-13+
InChIKeyFUFUNZYHGOIJFD-LPYMAVHISA-N
XLogP6.92
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.32
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 137074152
(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137044258
5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135478484
(5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(4-iodophenyl)imino-1,3-thiazolidin-4-one
CID 137063492
(5E)-5-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137051030
(5E)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135836301
3-[[(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 136728288
(5Z)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 19201231
(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-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 137074776
5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-2-(3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135449372
(5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one
CID 137044185

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(3-iodophenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(3-iodophenyl)imino-1,3-thiazolidin-4-one (CID 137062899) is (5E)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(3-iodophenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(3-iodophenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(3-iodophenyl)imino-1,3-thiazolidin-4-one is CCOc1cc(/C=C2/S/C(=N\c3cccc(I)c3)NC2=O)cc(Br)c1OCc1ccccc1.
What is the InChIKey of (5E)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(3-iodophenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is FUFUNZYHGOIJFD-LPYMAVHISA-N. The full InChI is InChI=1S/C25H20BrIN2O3S/c1-2-31-21-12-17(11-20(26)23(21)32-15-16-7-4-3-5-8-16)13-22-24(30)29-25(33-22)28-19-10-6-9-18(27)14-19/h3-14H,2,15H2,1H3,(H,28,29,30)/b22-13+.
What are the key properties of (5E)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(3-iodophenyl)imino-1,3-thiazolidin-4-one?
(5E)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(3-iodophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 635.32 g/mol, XLogP of 6.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(3-iodophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137062899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).