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

C22H24N2O2S — CID 137045260

IUPAC(5E)-5-[(4-butoxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
SMILESCCCCOc1ccc(/C=C2/S/C(=N/c3ccc(C)cc3C)NC2=O)cc1
InChIInChI=1S/C22H24N2O2S/c1-4-5-12-26-18-9-7-17(8-10-18)14-20-21(25)24-22(27-20)23-19-11-6-15(2)13-16(19)3/h6-11,13-14H,4-5,12H2,1-3H3,(H,23,24,25)/b20-14+
InChIKeyBXFYAYXOWBUSPH-XSFVSMFZSA-N
MW380.51 g/mol
LogP5.37
Rot. Bonds6

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

(5E)-5-[(4-butoxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137045260) has the molecular formula C22H24N2O2S and a molecular weight of 380.51 g/mol. Its IUPAC name is (5E)-5-[(4-butoxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(4-butoxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
PubChem CID137045260
Molecular FormulaC22H24N2O2S
Molecular Weight380.51 g/mol
Exact Mass380.16
IUPAC Name(5E)-5-[(4-butoxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
SMILESCCCCOc1ccc(/C=C2/S/C(=N/c3ccc(C)cc3C)NC2=O)cc1
InChIInChI=1S/C22H24N2O2S/c1-4-5-12-26-18-9-7-17(8-10-18)14-20-21(25)24-22(27-20)23-19-11-6-15(2)13-16(19)3/h6-11,13-14H,4-5,12H2,1-3H3,(H,23,24,25)/b20-14+
InChIKeyBXFYAYXOWBUSPH-XSFVSMFZSA-N
XLogP5.37
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.51
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(E)-[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 135948095
2-(2-methylphenyl)imino-5-[(4-octoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135416660
(5E)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 136782278
2-(2-ethoxyphenyl)imino-5-[(4-octoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135526303
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135766066
5-[(4-octoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135400669
3-[4-[(Z)-[2-(2-methoxy-5-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 137162636
2-[4-chloro-2-(trifluoromethyl)phenyl]imino-5-[(4-octoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135527661
(5Z)-2-(2-methoxy-5-methylphenyl)imino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137119004
(5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 137172127
(5Z)-2-(2,4-dimethylphenyl)imino-5-[(4-piperidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137080163
(5Z)-2-(2-fluorophenyl)imino-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137162394

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-butoxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(4-butoxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one (CID 137045260) is (5E)-5-[(4-butoxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(4-butoxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(4-butoxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one is CCCCOc1ccc(/C=C2/S/C(=N/c3ccc(C)cc3C)NC2=O)cc1.
What is the InChIKey of (5E)-5-[(4-butoxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is BXFYAYXOWBUSPH-XSFVSMFZSA-N. The full InChI is InChI=1S/C22H24N2O2S/c1-4-5-12-26-18-9-7-17(8-10-18)14-20-21(25)24-22(27-20)23-19-11-6-15(2)13-16(19)3/h6-11,13-14H,4-5,12H2,1-3H3,(H,23,24,25)/b20-14+.
What are the key properties of (5E)-5-[(4-butoxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one?
(5E)-5-[(4-butoxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 380.51 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-butoxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137045260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).