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

C17H14N2O2S — CID 135533388

IUPAC5-[(3-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
SMILESCOc1cccc(C=C2S/C(=N\c3ccccc3)NC2=O)c1
InChIInChI=1S/C17H14N2O2S/c1-21-14-9-5-6-12(10-14)11-15-16(20)19-17(22-15)18-13-7-3-2-4-8-13/h2-11H,1H3,(H,18,19,20)
InChIKeyVGURQCQNQDZAOF-UHFFFAOYSA-N
MW310.38 g/mol
LogP3.59
Rot. Bonds3

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

5-[(3-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 135533388) has the molecular formula C17H14N2O2S and a molecular weight of 310.38 g/mol. Its IUPAC name is 5-[(3-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(3-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
PubChem CID135533388
Molecular FormulaC17H14N2O2S
Molecular Weight310.38 g/mol
Exact Mass310.08
IUPAC Name5-[(3-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
SMILESCOc1cccc(C=C2S/C(=N\c3ccccc3)NC2=O)c1
InChIInChI=1S/C17H14N2O2S/c1-21-14-9-5-6-12(10-14)11-15-16(20)19-17(22-15)18-13-7-3-2-4-8-13/h2-11H,1H3,(H,18,19,20)
InChIKeyVGURQCQNQDZAOF-UHFFFAOYSA-N
XLogP3.59
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[(3-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(3-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one (CID 135533388) is 5-[(3-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(3-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(3-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one is COc1cccc(C=C2S/C(=N\c3ccccc3)NC2=O)c1.
What is the InChIKey of 5-[(3-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The InChIKey is VGURQCQNQDZAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2S/c1-21-14-9-5-6-12(10-14)11-15-16(20)19-17(22-15)18-13-7-3-2-4-8-13/h2-11H,1H3,(H,18,19,20).
What are the key properties of 5-[(3-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
5-[(3-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 310.38 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135533388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).