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

C22H25N3OS — CID 50854868

IUPAC(5E)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-3-ethyl-2-phenylimino-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2ccn(C3CCCCC3)c2)S/C1=N\c1ccccc1
InChIInChI=1S/C22H25N3OS/c1-2-25-21(26)20(27-22(25)23-18-9-5-3-6-10-18)15-17-13-14-24(16-17)19-11-7-4-8-12-19/h3,5-6,9-10,13-16,19H,2,4,7-8,11-12H2,1H3/b20-15+,23-22-
InChIKeyZCTNPMXFTPOESQ-OCIPIQTLSA-N
MW379.53 g/mol
LogP5.62
Rot. Bonds4

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

(5E)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-3-ethyl-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 50854868) has the molecular formula C22H25N3OS and a molecular weight of 379.53 g/mol. Its IUPAC name is (5E)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-3-ethyl-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-3-ethyl-2-phenylimino-1,3-thiazolidin-4-one
PubChem CID50854868
Molecular FormulaC22H25N3OS
Molecular Weight379.53 g/mol
Exact Mass379.17
IUPAC Name(5E)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-3-ethyl-2-phenylimino-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2ccn(C3CCCCC3)c2)S/C1=N\c1ccccc1
InChIInChI=1S/C22H25N3OS/c1-2-25-21(26)20(27-22(25)23-18-9-5-3-6-10-18)15-17-13-14-24(16-17)19-11-7-4-8-12-19/h3,5-6,9-10,13-16,19H,2,4,7-8,11-12H2,1H3/b20-15+,23-22-
InChIKeyZCTNPMXFTPOESQ-OCIPIQTLSA-N
XLogP5.62
TPSA37.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.53
LogP ≤ 55.62
H-Bond Donors ≤ 50
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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Related Compounds

(5E)-3-ethyl-2-phenylimino-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 8555221
(5E)-3-ethyl-5-[(4-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 9484688
(5E)-5-[(1-cyclopentylpyrrol-3-yl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 50854621
(5E)-5-benzylidene-3-[3-(4-cyclohexylpiperazin-1-yl)-2-hydroxypropyl]-2-phenylimino-1,3-thiazolidin-4-one
CID 90671362
methyl 2-[(5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 50854896
5-[(3-ethoxyphenyl)methylidene]-3-ethyl-2-phenylimino-1,3-thiazolidin-4-one
CID 1233179
(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 126244957
(5E)-3-cyclohexyl-5-[[4-(dimethylamino)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 5290095
(5Z)-3-cyclohexyl-5-[[4-(dimethylamino)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 6253250
(5E)-3-(2-ethoxyethyl)-5-[(1-methylpyrrol-3-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 50853547
(5E)-3-ethyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 9484734
(5Z)-3-butan-2-yl-5-[(1-cyclopentylpyrrol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 50854525

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-3-ethyl-2-phenylimino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-3-ethyl-2-phenylimino-1,3-thiazolidin-4-one (CID 50854868) is (5E)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-3-ethyl-2-phenylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-3-ethyl-2-phenylimino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-3-ethyl-2-phenylimino-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2ccn(C3CCCCC3)c2)S/C1=N\c1ccccc1.
What is the InChIKey of (5E)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-3-ethyl-2-phenylimino-1,3-thiazolidin-4-one?
The InChIKey is ZCTNPMXFTPOESQ-OCIPIQTLSA-N. The full InChI is InChI=1S/C22H25N3OS/c1-2-25-21(26)20(27-22(25)23-18-9-5-3-6-10-18)15-17-13-14-24(16-17)19-11-7-4-8-12-19/h3,5-6,9-10,13-16,19H,2,4,7-8,11-12H2,1H3/b20-15+,23-22-.
What are the key properties of (5E)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-3-ethyl-2-phenylimino-1,3-thiazolidin-4-one?
(5E)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-3-ethyl-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 379.53 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-3-ethyl-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 50854868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).