2-(3,4-dimethylphenyl)imino-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one

C21H23N3O2S — CID 135510489

IUPAC2-(3,4-dimethylphenyl)imino-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one
SMILESCc1ccc(/N=C2\NC(=O)C(=Cc3ccc(N4CCCCC4)o3)S2)cc1C
InChIInChI=1S/C21H23N3O2S/c1-14-6-7-16(12-15(14)2)22-21-23-20(25)18(27-21)13-17-8-9-19(26-17)24-10-4-3-5-11-24/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,22,23,25)
InChIKeyYIGHWSPDBXRREM-UHFFFAOYSA-N
MW381.50 g/mol
LogP4.78
Rot. Bonds3

About 2-(3,4-dimethylphenyl)imino-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one

2-(3,4-dimethylphenyl)imino-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 135510489) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)imino-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)imino-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one
PubChem CID135510489
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name2-(3,4-dimethylphenyl)imino-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one
SMILESCc1ccc(/N=C2\NC(=O)C(=Cc3ccc(N4CCCCC4)o3)S2)cc1C
InChIInChI=1S/C21H23N3O2S/c1-14-6-7-16(12-15(14)2)22-21-23-20(25)18(27-21)13-17-8-9-19(26-17)24-10-4-3-5-11-24/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,22,23,25)
InChIKeyYIGHWSPDBXRREM-UHFFFAOYSA-N
XLogP4.78
TPSA57.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-2-(3,5-dimethylphenyl)imino-5-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 135494776
(5Z)-2-(5-chloro-2-methylphenyl)imino-5-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 137034735
(5E)-5-[(5-bromofuran-2-yl)methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135563092
(5E)-2-(4-methylphenyl)imino-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 137050469
(5Z)-2-(3,4-dimethylphenyl)imino-3-ethyl-5-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 8990633
(5Z)-2-(2-methylphenyl)imino-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 137023043
2-[5-[(Z)-[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 136825987
2-chloro-5-[5-[[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 135538223
2-(3,4-dimethylphenyl)imino-5-[(4-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135486677
(5Z)-2-(3,4-dimethylphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 136782314
(5Z)-5-[(2-chlorophenyl)methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135602956
2-chloro-5-[5-[(Z)-[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 135980728

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)imino-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 2-(3,4-dimethylphenyl)imino-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one (CID 135510489) is 2-(3,4-dimethylphenyl)imino-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-(3,4-dimethylphenyl)imino-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-(3,4-dimethylphenyl)imino-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one is Cc1ccc(/N=C2\NC(=O)C(=Cc3ccc(N4CCCCC4)o3)S2)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenyl)imino-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is YIGHWSPDBXRREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-14-6-7-16(12-15(14)2)22-21-23-20(25)18(27-21)13-17-8-9-19(26-17)24-10-4-3-5-11-24/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,22,23,25).
What are the key properties of 2-(3,4-dimethylphenyl)imino-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one?
2-(3,4-dimethylphenyl)imino-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 381.50 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)imino-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135510489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).