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

C19H15BrN2O2S — CID 3656773

IUPAC5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)C(=Cc2cc(Br)ccc2O)S/C1=N\c1ccccc1
InChIInChI=1S/C19H15BrN2O2S/c1-2-10-22-18(24)17(12-13-11-14(20)8-9-16(13)23)25-19(22)21-15-6-4-3-5-7-15/h2-9,11-12,23H,1,10H2/b17-12?,21-19-
InChIKeyHVXSSVQRAQAGEP-IQGNXTSKSA-N
MW415.31 g/mol
LogP4.94
Rot. Bonds4

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

5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-4-one (PubChem CID 3656773) has the molecular formula C19H15BrN2O2S and a molecular weight of 415.31 g/mol. Its IUPAC name is 5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-4-one
PubChem CID3656773
Molecular FormulaC19H15BrN2O2S
Molecular Weight415.31 g/mol
Exact Mass414.00
IUPAC Name5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)C(=Cc2cc(Br)ccc2O)S/C1=N\c1ccccc1
InChIInChI=1S/C19H15BrN2O2S/c1-2-10-22-18(24)17(12-13-11-14(20)8-9-16(13)23)25-19(22)21-15-6-4-3-5-7-15/h2-9,11-12,23H,1,10H2/b17-12?,21-19-
InChIKeyHVXSSVQRAQAGEP-IQGNXTSKSA-N
XLogP4.94
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.31
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-4-one (CID 3656773) is 5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-4-one is C=CCN1C(=O)C(=Cc2cc(Br)ccc2O)S/C1=N\c1ccccc1.
What is the InChIKey of 5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-4-one?
The InChIKey is HVXSSVQRAQAGEP-IQGNXTSKSA-N. The full InChI is InChI=1S/C19H15BrN2O2S/c1-2-10-22-18(24)17(12-13-11-14(20)8-9-16(13)23)25-19(22)21-15-6-4-3-5-7-15/h2-9,11-12,23H,1,10H2/b17-12?,21-19-.
What are the key properties of 5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-4-one?
5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-4-one has a molecular weight of 415.31 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 3656773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).