5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one

C18H19N3OS — CID 135495887

IUPAC5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
SMILESCCn1c(C)cc(C=C2S/C(=N/c3ccccc3)NC2=O)c1C
InChIInChI=1S/C18H19N3OS/c1-4-21-12(2)10-14(13(21)3)11-16-17(22)20-18(23-16)19-15-8-6-5-7-9-15/h5-11H,4H2,1-3H3,(H,19,20,22)
InChIKeyZPQHJGQIEUHJLQ-UHFFFAOYSA-N
MW325.44 g/mol
LogP4.02
Rot. Bonds3

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

5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 135495887) has the molecular formula C18H19N3OS and a molecular weight of 325.44 g/mol. Its IUPAC name is 5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
PubChem CID135495887
Molecular FormulaC18H19N3OS
Molecular Weight325.44 g/mol
Exact Mass325.12
IUPAC Name5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
SMILESCCn1c(C)cc(C=C2S/C(=N/c3ccccc3)NC2=O)c1C
InChIInChI=1S/C18H19N3OS/c1-4-21-12(2)10-14(13(21)3)11-16-17(22)20-18(23-16)19-15-8-6-5-7-9-15/h5-11H,4H2,1-3H3,(H,19,20,22)
InChIKeyZPQHJGQIEUHJLQ-UHFFFAOYSA-N
XLogP4.02
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 54.02
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-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one (CID 135495887) is 5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one is CCn1c(C)cc(C=C2S/C(=N/c3ccccc3)NC2=O)c1C.
What is the InChIKey of 5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The InChIKey is ZPQHJGQIEUHJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3OS/c1-4-21-12(2)10-14(13(21)3)11-16-17(22)20-18(23-16)19-15-8-6-5-7-9-15/h5-11H,4H2,1-3H3,(H,19,20,22).
What are the key properties of 5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 325.44 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135495887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).