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

C14H17N3O2S — CID 137239593

IUPAC(5E)-5-[[4-(diethylamino)phenyl]methylidene]-2-hydroxyimino-1,3-thiazolidin-4-one
SMILESCCN(CC)c1ccc(/C=C2/SC(=NO)NC2=O)cc1
InChIInChI=1S/C14H17N3O2S/c1-3-17(4-2)11-7-5-10(6-8-11)9-12-13(18)15-14(16-19)20-12/h5-9,19H,3-4H2,1-2H3,(H,15,16,18)/b12-9+
InChIKeyXIRGQDRQQKWLMH-FMIVXFBMSA-N
MW291.38 g/mol
LogP2.48
Rot. Bonds4

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

(5E)-5-[[4-(diethylamino)phenyl]methylidene]-2-hydroxyimino-1,3-thiazolidin-4-one (PubChem CID 137239593) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is (5E)-5-[[4-(diethylamino)phenyl]methylidene]-2-hydroxyimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[4-(diethylamino)phenyl]methylidene]-2-hydroxyimino-1,3-thiazolidin-4-one
PubChem CID137239593
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name(5E)-5-[[4-(diethylamino)phenyl]methylidene]-2-hydroxyimino-1,3-thiazolidin-4-one
SMILESCCN(CC)c1ccc(/C=C2/SC(=NO)NC2=O)cc1
InChIInChI=1S/C14H17N3O2S/c1-3-17(4-2)11-7-5-10(6-8-11)9-12-13(18)15-14(16-19)20-12/h5-9,19H,3-4H2,1-2H3,(H,15,16,18)/b12-9+
InChIKeyXIRGQDRQQKWLMH-FMIVXFBMSA-N
XLogP2.48
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.48
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

(2E,5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-hydroxyimino-1,3-thiazolidin-4-one
CID 135648181
(5Z)-2-[4-(diethylamino)phenyl]imino-5-[(4-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135766048
(5Z)-5-benzylidene-2-[4-(diethylamino)phenyl]imino-1,3-thiazolidin-4-one
CID 135766043
methyl 4-[[(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 137166137
(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-2-(4-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 137165869
(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-2-(2-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 137165818
(2E,5E)-5-[[4-(diethylamino)phenyl]methylidene]-2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135693067
2-[4-(diethylamino)phenyl]imino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135523257
5-(1,3-benzodioxol-5-ylmethylidene)-2-[4-(diethylamino)phenyl]imino-1,3-thiazolidin-4-one
CID 135523441
5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 4614020
(5E)-2-[4-(diethylamino)phenyl]imino-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 135563100
2-[4-(diethylamino)phenyl]imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135523312

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-(diethylamino)phenyl]methylidene]-2-hydroxyimino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[4-(diethylamino)phenyl]methylidene]-2-hydroxyimino-1,3-thiazolidin-4-one (CID 137239593) is (5E)-5-[[4-(diethylamino)phenyl]methylidene]-2-hydroxyimino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[4-(diethylamino)phenyl]methylidene]-2-hydroxyimino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[4-(diethylamino)phenyl]methylidene]-2-hydroxyimino-1,3-thiazolidin-4-one is CCN(CC)c1ccc(/C=C2/SC(=NO)NC2=O)cc1.
What is the InChIKey of (5E)-5-[[4-(diethylamino)phenyl]methylidene]-2-hydroxyimino-1,3-thiazolidin-4-one?
The InChIKey is XIRGQDRQQKWLMH-FMIVXFBMSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-3-17(4-2)11-7-5-10(6-8-11)9-12-13(18)15-14(16-19)20-12/h5-9,19H,3-4H2,1-2H3,(H,15,16,18)/b12-9+.
What are the key properties of (5E)-5-[[4-(diethylamino)phenyl]methylidene]-2-hydroxyimino-1,3-thiazolidin-4-one?
(5E)-5-[[4-(diethylamino)phenyl]methylidene]-2-hydroxyimino-1,3-thiazolidin-4-one has a molecular weight of 291.38 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-(diethylamino)phenyl]methylidene]-2-hydroxyimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137239593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).