(5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one

C21H22N2O3S — CID 9484583

IUPAC(5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
SMILESCCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(CC)C2=O)ccc1O
InChIInChI=1S/C21H22N2O3S/c1-4-23-20(25)19(13-15-8-11-17(24)18(12-15)26-5-2)27-21(23)22-16-9-6-14(3)7-10-16/h6-13,24H,4-5H2,1-3H3/b19-13+,22-21-
InChIKeyLKVRVGVLYPLTPF-NFYBBCHUSA-N
MW382.49 g/mol
LogP4.72
Rot. Bonds5

About (5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 9484583) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is (5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
PubChem CID9484583
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name(5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
SMILESCCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(CC)C2=O)ccc1O
InChIInChI=1S/C21H22N2O3S/c1-4-23-20(25)19(13-15-8-11-17(24)18(12-15)26-5-2)27-21(23)22-16-9-6-14(3)7-10-16/h6-13,24H,4-5H2,1-3H3/b19-13+,22-21-
InChIKeyLKVRVGVLYPLTPF-NFYBBCHUSA-N
XLogP4.72
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 9484734
4-[[3-ethyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4772149
(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 126245675
ethyl 4-[[5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 3841526
(5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-1,3-thiazolidin-4-one
CID 18843842
5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-3-ethyl-1,3-thiazolidin-4-one
CID 1231712
2-[4-[(Z)-[3-benzyl-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid
CID 6178970
(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(3-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 27435548
(5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 126239261
(5E)-5-[(4-bromophenyl)methylidene]-3-ethyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 9484611
(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[(4-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 126253124
2-[3-[(E)-[3-ethyl-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 9484569

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one (CID 9484583) is (5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one is CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(CC)C2=O)ccc1O.
What is the InChIKey of (5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is LKVRVGVLYPLTPF-NFYBBCHUSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-4-23-20(25)19(13-15-8-11-17(24)18(12-15)26-5-2)27-21(23)22-16-9-6-14(3)7-10-16/h6-13,24H,4-5H2,1-3H3/b19-13+,22-21-.
What are the key properties of (5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?
(5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 382.49 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 9484583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).