2-[4-(diethylamino)phenyl]imino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one

C22H25N3O3S — CID 135523257

IUPAC2-[4-(diethylamino)phenyl]imino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCCOc1cc(C=C2S/C(=N/c3ccc(N(CC)CC)cc3)NC2=O)ccc1O
InChIInChI=1S/C22H25N3O3S/c1-4-25(5-2)17-10-8-16(9-11-17)23-22-24-21(27)20(29-22)14-15-7-12-18(26)19(13-15)28-6-3/h7-14,26H,4-6H2,1-3H3,(H,23,24,27)
InChIKeyOGOHCDBUJKRXGJ-UHFFFAOYSA-N
MW411.53 g/mol
LogP4.53
Rot. Bonds7

About 2-[4-(diethylamino)phenyl]imino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one

2-[4-(diethylamino)phenyl]imino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 135523257) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 2-[4-(diethylamino)phenyl]imino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[4-(diethylamino)phenyl]imino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID135523257
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name2-[4-(diethylamino)phenyl]imino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCCOc1cc(C=C2S/C(=N/c3ccc(N(CC)CC)cc3)NC2=O)ccc1O
InChIInChI=1S/C22H25N3O3S/c1-4-25(5-2)17-10-8-16(9-11-17)23-22-24-21(27)20(29-22)14-15-7-12-18(26)19(13-15)28-6-3/h7-14,26H,4-6H2,1-3H3,(H,23,24,27)
InChIKeyOGOHCDBUJKRXGJ-UHFFFAOYSA-N
XLogP4.53
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-hydroxyphenyl)imino-1,3-thiazolidin-4-one
CID 135453678
2-(3,5-dichlorophenyl)imino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135441536
5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-naphthalen-2-ylimino-1,3-thiazolidin-4-one
CID 135523259
(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-naphthalen-2-ylimino-1,3-thiazolidin-4-one
CID 135563156
(5Z)-2-[4-(diethylamino)phenyl]imino-5-[(4-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135766048
(5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(2-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135555411
5-(1,3-benzodioxol-5-ylmethylidene)-2-[4-(diethylamino)phenyl]imino-1,3-thiazolidin-4-one
CID 135523441
(5Z)-5-benzylidene-2-[4-(diethylamino)phenyl]imino-1,3-thiazolidin-4-one
CID 135766043
(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137137180
methyl 4-[[(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 137166137
2-(2,3-dimethylphenyl)imino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135481643
(5Z)-2-(5-chloro-2-methylphenyl)imino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137162073

Frequently Asked Questions

What is the IUPAC name of 2-[4-(diethylamino)phenyl]imino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 2-[4-(diethylamino)phenyl]imino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 135523257) is 2-[4-(diethylamino)phenyl]imino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[4-(diethylamino)phenyl]imino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[4-(diethylamino)phenyl]imino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one is CCOc1cc(C=C2S/C(=N/c3ccc(N(CC)CC)cc3)NC2=O)ccc1O.
What is the InChIKey of 2-[4-(diethylamino)phenyl]imino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is OGOHCDBUJKRXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-4-25(5-2)17-10-8-16(9-11-17)23-22-24-21(27)20(29-22)14-15-7-12-18(26)19(13-15)28-6-3/h7-14,26H,4-6H2,1-3H3,(H,23,24,27).
What are the key properties of 2-[4-(diethylamino)phenyl]imino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one?
2-[4-(diethylamino)phenyl]imino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 411.53 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(diethylamino)phenyl]imino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135523257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).