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

C25H21BrN2O3S — CID 137079687

IUPAC(5E)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
SMILESCCOc1ccc(/N=C2/NC(=O)/C(=C\c3cc(Br)ccc3OCc3ccccc3)S2)cc1
InChIInChI=1S/C25H21BrN2O3S/c1-2-30-21-11-9-20(10-12-21)27-25-28-24(29)23(32-25)15-18-14-19(26)8-13-22(18)31-16-17-6-4-3-5-7-17/h3-15H,2,16H2,1H3,(H,27,28,29)/b23-15+
InChIKeyZWMZJPRTCPQPIR-HZHRSRAPSA-N
MW509.43 g/mol
LogP6.32
Rot. Bonds7

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

(5E)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137079687) has the molecular formula C25H21BrN2O3S and a molecular weight of 509.43 g/mol. Its IUPAC name is (5E)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
PubChem CID137079687
Molecular FormulaC25H21BrN2O3S
Molecular Weight509.43 g/mol
Exact Mass508.05
IUPAC Name(5E)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
SMILESCCOc1ccc(/N=C2/NC(=O)/C(=C\c3cc(Br)ccc3OCc3ccccc3)S2)cc1
InChIInChI=1S/C25H21BrN2O3S/c1-2-30-21-11-9-20(10-12-21)27-25-28-24(29)23(32-25)15-18-14-19(26)8-13-22(18)31-16-17-6-4-3-5-7-17/h3-15H,2,16H2,1H3,(H,27,28,29)/b23-15+
InChIKeyZWMZJPRTCPQPIR-HZHRSRAPSA-N
XLogP6.32
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.43
LogP ≤ 56.32
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

5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135496013
(5E)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137139041
(5E)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137139116
(5E)-2-(4-bromophenyl)imino-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137063676
(5E)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137050193
(5E)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135836301
(5E)-5-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137139154
(5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 137075110
(5E)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(2-iodophenyl)imino-1,3-thiazolidin-4-one
CID 137062976
(5E)-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 137050811
(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 16634009
(5Z)-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135645921

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one (CID 137079687) is (5E)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one is CCOc1ccc(/N=C2/NC(=O)/C(=C\c3cc(Br)ccc3OCc3ccccc3)S2)cc1.
What is the InChIKey of (5E)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is ZWMZJPRTCPQPIR-HZHRSRAPSA-N. The full InChI is InChI=1S/C25H21BrN2O3S/c1-2-30-21-11-9-20(10-12-21)27-25-28-24(29)23(32-25)15-18-14-19(26)8-13-22(18)31-16-17-6-4-3-5-7-17/h3-15H,2,16H2,1H3,(H,27,28,29)/b23-15+.
What are the key properties of (5E)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one?
(5E)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 509.43 g/mol, XLogP of 6.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137079687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).