5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one

C20H19BrN2O3S — CID 135478484

IUPAC5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
SMILESCCOc1cc(C=C2S/C(=N/c3ccccc3)NC2=O)cc(Br)c1OCC
InChIInChI=1S/C20H19BrN2O3S/c1-3-25-16-11-13(10-15(21)18(16)26-4-2)12-17-19(24)23-20(27-17)22-14-8-6-5-7-9-14/h5-12H,3-4H2,1-2H3,(H,22,23,24)
InChIKeyCIMKPWCYDIVTHT-UHFFFAOYSA-N
MW447.35 g/mol
LogP5.14
Rot. Bonds6

About 5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one

5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 135478484) has the molecular formula C20H19BrN2O3S and a molecular weight of 447.35 g/mol. Its IUPAC name is 5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
PubChem CID135478484
Molecular FormulaC20H19BrN2O3S
Molecular Weight447.35 g/mol
Exact Mass446.03
IUPAC Name5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
SMILESCCOc1cc(C=C2S/C(=N/c3ccccc3)NC2=O)cc(Br)c1OCC
InChIInChI=1S/C20H19BrN2O3S/c1-3-25-16-11-13(10-15(21)18(16)26-4-2)12-17-19(24)23-20(27-17)22-14-8-6-5-7-9-14/h5-12H,3-4H2,1-2H3,(H,22,23,24)
InChIKeyCIMKPWCYDIVTHT-UHFFFAOYSA-N
XLogP5.14
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.35
LogP ≤ 55.14
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
3-[[(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 136728288
5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135414214
(5Z)-5-[[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 137074152
(5E)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(3-iodophenyl)imino-1,3-thiazolidin-4-one
CID 137062899
(5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135832998
(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137044258
(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 137075122
2-[2-bromo-6-ethoxy-4-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 137034650
(5Z)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 137073735
5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135445886

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one (CID 135478484) is 5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one is CCOc1cc(C=C2S/C(=N/c3ccccc3)NC2=O)cc(Br)c1OCC.
What is the InChIKey of 5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The InChIKey is CIMKPWCYDIVTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O3S/c1-3-25-16-11-13(10-15(21)18(16)26-4-2)12-17-19(24)23-20(27-17)22-14-8-6-5-7-9-14/h5-12H,3-4H2,1-2H3,(H,22,23,24).
What are the key properties of 5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 447.35 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135478484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).