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

C25H21N2NaO3S — CID 159727280

IUPACsodium;acetic acid;5-[[4-(4-methylphenyl)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
SMILESCC(=O)O.Cc1ccc(-c2ccc(C=C3S/C(=N/c4cc[c-]cc4)NC3=O)cc2)cc1.[Na+]
InChIInChI=1S/C23H17N2OS.C2H4O2.Na/c1-16-7-11-18(12-8-16)19-13-9-17(10-14-19)15-21-22(26)25-23(27-21)24-20-5-3-2-4-6-20;1-2(3)4;/h3-15H,1H3,(H,24,25,26);1H3,(H,3,4);/q-1;;+1
InChIKeyMVCYDQASXFBFHF-UHFFFAOYSA-N
MW452.51 g/mol
LogP2.45
Rot. Bonds3

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

sodium;acetic acid;5-[[4-(4-methylphenyl)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 159727280) has the molecular formula C25H21N2NaO3S and a molecular weight of 452.51 g/mol. Its IUPAC name is sodium;acetic acid;5-[[4-(4-methylphenyl)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Namesodium;acetic acid;5-[[4-(4-methylphenyl)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
PubChem CID159727280
Molecular FormulaC25H21N2NaO3S
Molecular Weight452.51 g/mol
Exact Mass452.12
IUPAC Namesodium;acetic acid;5-[[4-(4-methylphenyl)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
SMILESCC(=O)O.Cc1ccc(-c2ccc(C=C3S/C(=N/c4cc[c-]cc4)NC3=O)cc2)cc1.[Na+]
InChIInChI=1S/C23H17N2OS.C2H4O2.Na/c1-16-7-11-18(12-8-16)19-13-9-17(10-14-19)15-21-22(26)25-23(27-21)24-20-5-3-2-4-6-20;1-2(3)4;/h3-15H,1H3,(H,24,25,26);1H3,(H,3,4);/q-1;;+1
InChIKeyMVCYDQASXFBFHF-UHFFFAOYSA-N
XLogP2.45
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-fluoro-4-methoxyphenyl)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 159073076
(5E)-5-[(4-chlorophenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135404507
4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 135766142
2-(4-methylphenyl)imino-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one
CID 135461464
methyl 4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 135766175
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
(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135403926
2-hydroxy-5-[[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135948482
(5E)-2-(4-methylphenyl)imino-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137080237
2-(3,4-dimethylphenyl)imino-5-[(4-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135486677
(5Z)-2-(3-hydroxyphenyl)imino-5-[(4-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135498605
[4-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate
CID 135492730

Frequently Asked Questions

What is the IUPAC name of sodium;acetic acid;5-[[4-(4-methylphenyl)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The IUPAC name of sodium;acetic acid;5-[[4-(4-methylphenyl)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one (CID 159727280) is sodium;acetic acid;5-[[4-(4-methylphenyl)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for sodium;acetic acid;5-[[4-(4-methylphenyl)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The canonical SMILES for sodium;acetic acid;5-[[4-(4-methylphenyl)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one is CC(=O)O.Cc1ccc(-c2ccc(C=C3S/C(=N/c4cc[c-]cc4)NC3=O)cc2)cc1.[Na+].
What is the InChIKey of sodium;acetic acid;5-[[4-(4-methylphenyl)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The InChIKey is MVCYDQASXFBFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N2OS.C2H4O2.Na/c1-16-7-11-18(12-8-16)19-13-9-17(10-14-19)15-21-22(26)25-23(27-21)24-20-5-3-2-4-6-20;1-2(3)4;/h3-15H,1H3,(H,24,25,26);1H3,(H,3,4);/q-1;;+1.
What are the key properties of sodium;acetic acid;5-[[4-(4-methylphenyl)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
sodium;acetic acid;5-[[4-(4-methylphenyl)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 452.51 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;acetic acid;5-[[4-(4-methylphenyl)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 159727280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).