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

C18H15BrN2O3S — CID 135414214

IUPAC5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
SMILESCCOc1cc(C=C2S/C(=N/c3ccccc3)NC2=O)cc(Br)c1O
InChIInChI=1S/C18H15BrN2O3S/c1-2-24-14-9-11(8-13(19)16(14)22)10-15-17(23)21-18(25-15)20-12-6-4-3-5-7-12/h3-10,22H,2H2,1H3,(H,20,21,23)
InChIKeyIJTURGYXTPTOKE-UHFFFAOYSA-N
MW419.30 g/mol
LogP4.45
Rot. Bonds4

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

5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 135414214) has the molecular formula C18H15BrN2O3S and a molecular weight of 419.30 g/mol. Its IUPAC name is 5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
PubChem CID135414214
Molecular FormulaC18H15BrN2O3S
Molecular Weight419.30 g/mol
Exact Mass418.00
IUPAC Name5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
SMILESCCOc1cc(C=C2S/C(=N/c3ccccc3)NC2=O)cc(Br)c1O
InChIInChI=1S/C18H15BrN2O3S/c1-2-24-14-9-11(8-13(19)16(14)22)10-15-17(23)21-18(25-15)20-12-6-4-3-5-7-12/h3-10,22H,2H2,1H3,(H,20,21,23)
InChIKeyIJTURGYXTPTOKE-UHFFFAOYSA-N
XLogP4.45
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.30
LogP ≤ 54.45
H-Bond Donors ≤ 52
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-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 135478571
5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135478484
(5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135645883
(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137139469
(5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one
CID 137044185
(5E)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-2-(4-iodophenyl)imino-1,3-thiazolidin-4-one
CID 137063888
(5Z)-5-[(3-bromo-4-propoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 137074846
(5E)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135836301
2-[2-bromo-6-ethoxy-4-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 137034650
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-4,5-dimethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 137075122
5-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135505887

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one (CID 135414214) is 5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one is CCOc1cc(C=C2S/C(=N/c3ccccc3)NC2=O)cc(Br)c1O.
What is the InChIKey of 5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The InChIKey is IJTURGYXTPTOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O3S/c1-2-24-14-9-11(8-13(19)16(14)22)10-15-17(23)21-18(25-15)20-12-6-4-3-5-7-12/h3-10,22H,2H2,1H3,(H,20,21,23).
What are the key properties of 5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 419.30 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135414214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).