sodium;acetic acid;5-[[4-(3-fluoro-4-methoxyphenyl)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one

C25H20FN2NaO4S — CID 159073076

IUPACsodium;acetic acid;5-[[4-(3-fluoro-4-methoxyphenyl)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
SMILESCC(=O)O.COc1ccc(-c2ccc(C=C3S/C(=N\c4cc[c-]cc4)NC3=O)cc2)cc1F.[Na+]
InChIInChI=1S/C23H16FN2O2S.C2H4O2.Na/c1-28-20-12-11-17(14-19(20)24)16-9-7-15(8-10-16)13-21-22(27)26-23(29-21)25-18-5-3-2-4-6-18;1-2(3)4;/h3-14H,1H3,(H,25,26,27);1H3,(H,3,4);/q-1;;+1
InChIKeyABQZSUNAPCURJJ-UHFFFAOYSA-N
MW486.50 g/mol
LogP2.29
Rot. Bonds4

About sodium;acetic acid;5-[[4-(3-fluoro-4-methoxyphenyl)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one

sodium;acetic acid;5-[[4-(3-fluoro-4-methoxyphenyl)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 159073076) has the molecular formula C25H20FN2NaO4S and a molecular weight of 486.50 g/mol. Its IUPAC name is sodium;acetic acid;5-[[4-(3-fluoro-4-methoxyphenyl)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Namesodium;acetic acid;5-[[4-(3-fluoro-4-methoxyphenyl)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
PubChem CID159073076
Molecular FormulaC25H20FN2NaO4S
Molecular Weight486.50 g/mol
Exact Mass486.10
IUPAC Namesodium;acetic acid;5-[[4-(3-fluoro-4-methoxyphenyl)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
SMILESCC(=O)O.COc1ccc(-c2ccc(C=C3S/C(=N\c4cc[c-]cc4)NC3=O)cc2)cc1F.[Na+]
InChIInChI=1S/C23H16FN2O2S.C2H4O2.Na/c1-28-20-12-11-17(14-19(20)24)16-9-7-15(8-10-16)13-21-22(27)26-23(29-21)25-18-5-3-2-4-6-18;1-2(3)4;/h3-14H,1H3,(H,25,26,27);1H3,(H,3,4);/q-1;;+1
InChIKeyABQZSUNAPCURJJ-UHFFFAOYSA-N
XLogP2.29
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

sodium;acetic acid;5-[[4-(4-methylphenyl)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 159727280
sodium;acetic acid;(5E)-2-(3-fluorobenzene-4-id-1-yl)imino-5-[[4-(4-pyrrol-1-ylphenyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 173142408
5-[(3-chloro-4-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135543283
(5Z)-5-[(3-chloro-4-methoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 137075264
(5Z)-2-(4-fluorophenyl)imino-5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135904986
(5Z)-2-(4-bromophenyl)imino-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137021418
[2-methoxy-4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate
CID 137021308
(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135761067
[5-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] benzoate
CID 137069573
methyl 4-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 137166144
(5E)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 137034485
5-[(3,4-dimethoxyphenyl)methylidene]-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 135486797

Frequently Asked Questions

What is the IUPAC name of sodium;acetic acid;5-[[4-(3-fluoro-4-methoxyphenyl)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The IUPAC name of sodium;acetic acid;5-[[4-(3-fluoro-4-methoxyphenyl)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one (CID 159073076) is sodium;acetic acid;5-[[4-(3-fluoro-4-methoxyphenyl)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for sodium;acetic acid;5-[[4-(3-fluoro-4-methoxyphenyl)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The canonical SMILES for sodium;acetic acid;5-[[4-(3-fluoro-4-methoxyphenyl)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one is CC(=O)O.COc1ccc(-c2ccc(C=C3S/C(=N\c4cc[c-]cc4)NC3=O)cc2)cc1F.[Na+].
What is the InChIKey of sodium;acetic acid;5-[[4-(3-fluoro-4-methoxyphenyl)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The InChIKey is ABQZSUNAPCURJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN2O2S.C2H4O2.Na/c1-28-20-12-11-17(14-19(20)24)16-9-7-15(8-10-16)13-21-22(27)26-23(29-21)25-18-5-3-2-4-6-18;1-2(3)4;/h3-14H,1H3,(H,25,26,27);1H3,(H,3,4);/q-1;;+1.
What are the key properties of sodium;acetic acid;5-[[4-(3-fluoro-4-methoxyphenyl)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
sodium;acetic acid;5-[[4-(3-fluoro-4-methoxyphenyl)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 486.50 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;acetic acid;5-[[4-(3-fluoro-4-methoxyphenyl)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 159073076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).