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

C12H13N3O2S — CID 135648181

IUPAC(2E,5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-hydroxyimino-1,3-thiazolidin-4-one
SMILESCN(C)c1ccc(/C=C2/S/C(=N/O)NC2=O)cc1
InChIInChI=1S/C12H13N3O2S/c1-15(2)9-5-3-8(4-6-9)7-10-11(16)13-12(14-17)18-10/h3-7,17H,1-2H3,(H,13,14,16)/b10-7+
InChIKeyBLCJKOXMKAFNDE-JXMROGBWSA-N
MW263.32 g/mol
LogP1.70
Rot. Bonds2

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

(2E,5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-hydroxyimino-1,3-thiazolidin-4-one (PubChem CID 135648181) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is (2E,5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-hydroxyimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E,5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-hydroxyimino-1,3-thiazolidin-4-one
PubChem CID135648181
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name(2E,5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-hydroxyimino-1,3-thiazolidin-4-one
SMILESCN(C)c1ccc(/C=C2/S/C(=N/O)NC2=O)cc1
InChIInChI=1S/C12H13N3O2S/c1-15(2)9-5-3-8(4-6-9)7-10-11(16)13-12(14-17)18-10/h3-7,17H,1-2H3,(H,13,14,16)/b10-7+
InChIKeyBLCJKOXMKAFNDE-JXMROGBWSA-N
XLogP1.70
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[[4-(diethylamino)phenyl]methylidene]-2-hydroxyimino-1,3-thiazolidin-4-one
CID 137239593
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-[[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 137231536
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(2,6-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135841106
(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135403926
N-[5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 135447997
(2E)-5-benzylidene-2-[[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135736425
(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135426157
(5E)-2-(2-chlorophenyl)imino-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 135442979
5-[[4-(dimethylamino)phenyl]methylidene]-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 135523277
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135617916
(5Z)-2-(3-bromophenyl)imino-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137064982
(5Z)-2-(3-chloro-4-methylphenyl)imino-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137064752

Frequently Asked Questions

What is the IUPAC name of (2E,5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-hydroxyimino-1,3-thiazolidin-4-one?
The IUPAC name of (2E,5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-hydroxyimino-1,3-thiazolidin-4-one (CID 135648181) is (2E,5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-hydroxyimino-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E,5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-hydroxyimino-1,3-thiazolidin-4-one?
The canonical SMILES for (2E,5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-hydroxyimino-1,3-thiazolidin-4-one is CN(C)c1ccc(/C=C2/S/C(=N/O)NC2=O)cc1.
What is the InChIKey of (2E,5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-hydroxyimino-1,3-thiazolidin-4-one?
The InChIKey is BLCJKOXMKAFNDE-JXMROGBWSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-15(2)9-5-3-8(4-6-9)7-10-11(16)13-12(14-17)18-10/h3-7,17H,1-2H3,(H,13,14,16)/b10-7+.
What are the key properties of (2E,5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-hydroxyimino-1,3-thiazolidin-4-one?
(2E,5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-hydroxyimino-1,3-thiazolidin-4-one has a molecular weight of 263.32 g/mol, XLogP of 1.70, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-hydroxyimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135648181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).