(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(3-imidazol-1-ylpropylimino)-1,3-thiazolidin-4-one

C18H21N5OS — CID 135421114

IUPAC(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(3-imidazol-1-ylpropylimino)-1,3-thiazolidin-4-one
SMILESCN(C)c1ccc(/C=C2/S/C(=N\CCCn3ccnc3)NC2=O)cc1
InChIInChI=1S/C18H21N5OS/c1-22(2)15-6-4-14(5-7-15)12-16-17(24)21-18(25-16)20-8-3-10-23-11-9-19-13-23/h4-7,9,11-13H,3,8,10H2,1-2H3,(H,20,21,24)/b16-12+
InChIKeyCLBJGBJODHGXFL-FOWTUZBSSA-N
MW355.47 g/mol
LogP2.60
Rot. Bonds6

About (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(3-imidazol-1-ylpropylimino)-1,3-thiazolidin-4-one

(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(3-imidazol-1-ylpropylimino)-1,3-thiazolidin-4-one (PubChem CID 135421114) has the molecular formula C18H21N5OS and a molecular weight of 355.47 g/mol. Its IUPAC name is (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(3-imidazol-1-ylpropylimino)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(3-imidazol-1-ylpropylimino)-1,3-thiazolidin-4-one
PubChem CID135421114
Molecular FormulaC18H21N5OS
Molecular Weight355.47 g/mol
Exact Mass355.15
IUPAC Name(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(3-imidazol-1-ylpropylimino)-1,3-thiazolidin-4-one
SMILESCN(C)c1ccc(/C=C2/S/C(=N\CCCn3ccnc3)NC2=O)cc1
InChIInChI=1S/C18H21N5OS/c1-22(2)15-6-4-14(5-7-15)12-16-17(24)21-18(25-16)20-8-3-10-23-11-9-19-13-23/h4-7,9,11-13H,3,8,10H2,1-2H3,(H,20,21,24)/b16-12+
InChIKeyCLBJGBJODHGXFL-FOWTUZBSSA-N
XLogP2.60
TPSA62.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(3-imidazol-1-ylpropylimino)-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(3-imidazol-1-ylpropylimino)-1,3-thiazolidin-4-one (CID 135421114) is (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(3-imidazol-1-ylpropylimino)-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(3-imidazol-1-ylpropylimino)-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(3-imidazol-1-ylpropylimino)-1,3-thiazolidin-4-one is CN(C)c1ccc(/C=C2/S/C(=N\CCCn3ccnc3)NC2=O)cc1.
What is the InChIKey of (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(3-imidazol-1-ylpropylimino)-1,3-thiazolidin-4-one?
The InChIKey is CLBJGBJODHGXFL-FOWTUZBSSA-N. The full InChI is InChI=1S/C18H21N5OS/c1-22(2)15-6-4-14(5-7-15)12-16-17(24)21-18(25-16)20-8-3-10-23-11-9-19-13-23/h4-7,9,11-13H,3,8,10H2,1-2H3,(H,20,21,24)/b16-12+.
What are the key properties of (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(3-imidazol-1-ylpropylimino)-1,3-thiazolidin-4-one?
(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(3-imidazol-1-ylpropylimino)-1,3-thiazolidin-4-one has a molecular weight of 355.47 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(3-imidazol-1-ylpropylimino)-1,3-thiazolidin-4-one is sourced from PubChem (CID 135421114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).