(5E)-3-ethyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-pyridin-3-ylimino-1,3-thiazolidin-4-one

C16H16N4OS — CID 18842279

IUPAC(5E)-3-ethyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-pyridin-3-ylimino-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2cccn2C)S/C1=N/c1cccnc1
InChIInChI=1S/C16H16N4OS/c1-3-20-15(21)14(10-13-7-5-9-19(13)2)22-16(20)18-12-6-4-8-17-11-12/h4-11H,3H2,1-2H3/b14-10+,18-16+
InChIKeyZYSYOJRMMFSLJU-WVTXTPTHSA-N
MW312.40 g/mol
LogP3.04
Rot. Bonds3

About (5E)-3-ethyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-pyridin-3-ylimino-1,3-thiazolidin-4-one

(5E)-3-ethyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-pyridin-3-ylimino-1,3-thiazolidin-4-one (PubChem CID 18842279) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is (5E)-3-ethyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-pyridin-3-ylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-ethyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-pyridin-3-ylimino-1,3-thiazolidin-4-one
PubChem CID18842279
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC Name(5E)-3-ethyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-pyridin-3-ylimino-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2cccn2C)S/C1=N/c1cccnc1
InChIInChI=1S/C16H16N4OS/c1-3-20-15(21)14(10-13-7-5-9-19(13)2)22-16(20)18-12-6-4-8-17-11-12/h4-11H,3H2,1-2H3/b14-10+,18-16+
InChIKeyZYSYOJRMMFSLJU-WVTXTPTHSA-N
XLogP3.04
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 53.04
H-Bond Donors ≤ 50
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

(5E)-3-methyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-pyridin-3-ylimino-1,3-thiazolidin-4-one
CID 18842176
(5Z)-5-[(4-chlorophenyl)methylidene]-3-ethyl-2-pyridin-3-ylimino-1,3-thiazolidin-4-one
CID 18842288
(5Z)-5-[(2,6-dichlorophenyl)methylidene]-3-ethyl-2-pyridin-3-ylimino-1,3-thiazolidin-4-one
CID 18842290
(5E)-3-ethyl-5-[(5-methylfuran-2-yl)methylidene]-2-pyridin-3-ylimino-1,3-thiazolidin-4-one
CID 18842274
(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-ethyl-2-pyridin-3-ylimino-1,3-thiazolidin-4-one
CID 18842264
(2E,5E)-3-ethyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one
CID 18845863
(5Z)-3-ethyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one
CID 126105180
(5Z)-3-(3-methoxypropyl)-5-[(1-methylpyrrol-2-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 126104298
3-[[(5Z)-3-ethyl-4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846366
(5Z)-2-(4-hydroxyphenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 27408714
(5E)-2-[(3-chloro-4-pyridinyl)imino]-3-methyl-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 18843721
(5Z)-3-[2-(1H-indol-3-yl)ethyl]-5-[(1-methylpyrrol-2-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 126105695

Frequently Asked Questions

What is the IUPAC name of (5E)-3-ethyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-pyridin-3-ylimino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-ethyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-pyridin-3-ylimino-1,3-thiazolidin-4-one (CID 18842279) is (5E)-3-ethyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-pyridin-3-ylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-ethyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-pyridin-3-ylimino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-ethyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-pyridin-3-ylimino-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2cccn2C)S/C1=N/c1cccnc1.
What is the InChIKey of (5E)-3-ethyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-pyridin-3-ylimino-1,3-thiazolidin-4-one?
The InChIKey is ZYSYOJRMMFSLJU-WVTXTPTHSA-N. The full InChI is InChI=1S/C16H16N4OS/c1-3-20-15(21)14(10-13-7-5-9-19(13)2)22-16(20)18-12-6-4-8-17-11-12/h4-11H,3H2,1-2H3/b14-10+,18-16+.
What are the key properties of (5E)-3-ethyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-pyridin-3-ylimino-1,3-thiazolidin-4-one?
(5E)-3-ethyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-pyridin-3-ylimino-1,3-thiazolidin-4-one has a molecular weight of 312.40 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-ethyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-pyridin-3-ylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 18842279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).