5-[(3,4-dihydroxyphenyl)methylidene]-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one

C18H16N2O3S — CID 135486713

IUPAC5-[(3,4-dihydroxyphenyl)methylidene]-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one
SMILESCCc1ccccc1/N=C1/NC(=O)C(=Cc2ccc(O)c(O)c2)S1
InChIInChI=1S/C18H16N2O3S/c1-2-12-5-3-4-6-13(12)19-18-20-17(23)16(24-18)10-11-7-8-14(21)15(22)9-11/h3-10,21-22H,2H2,1H3,(H,19,20,23)
InChIKeyBHZIWISPUXHPLG-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.55
Rot. Bonds3

About 5-[(3,4-dihydroxyphenyl)methylidene]-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one

5-[(3,4-dihydroxyphenyl)methylidene]-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 135486713) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is 5-[(3,4-dihydroxyphenyl)methylidene]-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(3,4-dihydroxyphenyl)methylidene]-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one
PubChem CID135486713
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name5-[(3,4-dihydroxyphenyl)methylidene]-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one
SMILESCCc1ccccc1/N=C1/NC(=O)C(=Cc2ccc(O)c(O)c2)S1
InChIInChI=1S/C18H16N2O3S/c1-2-12-5-3-4-6-13(12)19-18-20-17(23)16(24-18)10-11-7-8-14(21)15(22)9-11/h3-10,21-22H,2H2,1H3,(H,19,20,23)
InChIKeyBHZIWISPUXHPLG-UHFFFAOYSA-N
XLogP3.55
TPSA81.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-2-(2-hydroxyphenyl)imino-1,3-thiazolidin-4-one
CID 135539318
(5Z)-2-(2-ethylphenyl)imino-5-[(4-ethylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135421075
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 135529216
5-[(3,4-dihydroxyphenyl)methylidene]-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
CID 135486728
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 135475747
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-2-ethylimino-1,3-thiazolidin-4-one
CID 137166283
(5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(2-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135555411
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135766066
5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-(2-hydroxyphenyl)imino-1,3-thiazolidin-4-one
CID 135497528
(5E)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 135745028
(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-2-(4-phenylphenyl)imino-1,3-thiazolidin-4-one
CID 135832967
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135766067

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dihydroxyphenyl)methylidene]-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(3,4-dihydroxyphenyl)methylidene]-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one (CID 135486713) is 5-[(3,4-dihydroxyphenyl)methylidene]-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(3,4-dihydroxyphenyl)methylidene]-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(3,4-dihydroxyphenyl)methylidene]-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one is CCc1ccccc1/N=C1/NC(=O)C(=Cc2ccc(O)c(O)c2)S1.
What is the InChIKey of 5-[(3,4-dihydroxyphenyl)methylidene]-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is BHZIWISPUXHPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-2-12-5-3-4-6-13(12)19-18-20-17(23)16(24-18)10-11-7-8-14(21)15(22)9-11/h3-10,21-22H,2H2,1H3,(H,19,20,23).
What are the key properties of 5-[(3,4-dihydroxyphenyl)methylidene]-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one?
5-[(3,4-dihydroxyphenyl)methylidene]-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 340.40 g/mol, XLogP of 3.55, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dihydroxyphenyl)methylidene]-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135486713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).