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

C18H16N2O3S — CID 135485273

IUPAC5-[(3,4-dimethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
SMILESCOc1ccc(C=C2S/C(=N/c3ccccc3)NC2=O)cc1OC
InChIInChI=1S/C18H16N2O3S/c1-22-14-9-8-12(10-15(14)23-2)11-16-17(21)20-18(24-16)19-13-6-4-3-5-7-13/h3-11H,1-2H3,(H,19,20,21)
InChIKeyYCLBAPJEFDBZNN-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.60
Rot. Bonds4

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

5-[(3,4-dimethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 135485273) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is 5-[(3,4-dimethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(3,4-dimethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
PubChem CID135485273
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name5-[(3,4-dimethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
SMILESCOc1ccc(C=C2S/C(=N/c3ccccc3)NC2=O)cc1OC
InChIInChI=1S/C18H16N2O3S/c1-22-14-9-8-12(10-15(14)23-2)11-16-17(21)20-18(24-16)19-13-6-4-3-5-7-13/h3-11H,1-2H3,(H,19,20,21)
InChIKeyYCLBAPJEFDBZNN-UHFFFAOYSA-N
XLogP3.60
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.60
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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Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(3,4-dimethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one (CID 135485273) is 5-[(3,4-dimethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(3,4-dimethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(3,4-dimethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one is COc1ccc(C=C2S/C(=N/c3ccccc3)NC2=O)cc1OC.
What is the InChIKey of 5-[(3,4-dimethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The InChIKey is YCLBAPJEFDBZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-22-14-9-8-12(10-15(14)23-2)11-16-17(21)20-18(24-16)19-13-6-4-3-5-7-13/h3-11H,1-2H3,(H,19,20,21).
What are the key properties of 5-[(3,4-dimethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
5-[(3,4-dimethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 340.40 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135485273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).