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

C16H11FN2O3S — CID 137243049

IUPAC(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N/c2ccc(F)cc2)S/C1=C/c1ccc(O)c(O)c1
InChIInChI=1S/C16H11FN2O3S/c17-10-2-4-11(5-3-10)18-16-19-15(22)14(23-16)8-9-1-6-12(20)13(21)7-9/h1-8,20-21H,(H,18,19,22)/b14-8+
InChIKeyQMJSXHGAAZRGQP-RIYZIHGNSA-N
MW330.34 g/mol
LogP3.13
Rot. Bonds2

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

(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137243049) has the molecular formula C16H11FN2O3S and a molecular weight of 330.34 g/mol. Its IUPAC name is (5E)-5-[(3,4-dihydroxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
PubChem CID137243049
Molecular FormulaC16H11FN2O3S
Molecular Weight330.34 g/mol
Exact Mass330.05
IUPAC Name(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N/c2ccc(F)cc2)S/C1=C/c1ccc(O)c(O)c1
InChIInChI=1S/C16H11FN2O3S/c17-10-2-4-11(5-3-10)18-16-19-15(22)14(23-16)8-9-1-6-12(20)13(21)7-9/h1-8,20-21H,(H,18,19,22)/b14-8+
InChIKeyQMJSXHGAAZRGQP-RIYZIHGNSA-N
XLogP3.13
TPSA81.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 53.13
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

5-(4-Hydroxy-3-methoxy-benzylidene)-2-(2-methoxy-phenylimino)-thiazolidin-4-one
CID 135547290
5-Benzylidene-2-[(4-hydroxyphenyl)imino]-1,3-thiazolidin-4-one
CID 135437758
5-[(Z)-1-(3,4-dimethoxyphenyl)methylidene]-2-(4-hydroxyanilino)-1,3-thiazol-4-one
CID 135438929
3-(4-Fluorophenyl)-5-(4-hydroxybenzylidene)-2-imino-1,3-thiazolidin-4-one
CID 1258959
(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-(4-methoxyanilino)-1,3-thiazol-4-one
CID 135418651
(5Z)-5-(4-hydroxybenzylidene)-2-(phenylamino)-1,3-thiazol-4(5H)-one
CID 135435823
(5E)-2-(4-hydroxyanilino)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 135440086
(5Z)-5-(4-fluorobenzylidene)-2-[(4-hydroxyphenyl)amino]-1,3-thiazol-4(5H)-one
CID 135498609
(5Z)-3-anilino-5-(3,4-dihydroxybenzylidene)-2-thioxo-1,3-thiazolidin-4-one
CID 1630995
5-[(4-Hydroxy-3-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135435475
5-[(3,4-Dimethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135485273
(2E,5E)-3-ethyl-2-[(4-fluorophenyl)imino]-5-(4-hydroxybenzylidene)-1,3-thiazolidin-4-one
CID 7349887

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3,4-dihydroxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(3,4-dihydroxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one (CID 137243049) is (5E)-5-[(3,4-dihydroxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(3,4-dihydroxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(3,4-dihydroxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one is O=C1N/C(=N/c2ccc(F)cc2)S/C1=C/c1ccc(O)c(O)c1.
What is the InChIKey of (5E)-5-[(3,4-dihydroxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is QMJSXHGAAZRGQP-RIYZIHGNSA-N. The full InChI is InChI=1S/C16H11FN2O3S/c17-10-2-4-11(5-3-10)18-16-19-15(22)14(23-16)8-9-1-6-12(20)13(21)7-9/h1-8,20-21H,(H,18,19,22)/b14-8+.
What are the key properties of (5E)-5-[(3,4-dihydroxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?
(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 330.34 g/mol, XLogP of 3.13, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3,4-dihydroxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137243049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).