(5E)-5-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one

C21H20N2O2S — CID 137145826

IUPAC(5E)-5-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
SMILESCc1ccc(/N=C2/NC(=O)/C(=C\c3ccc4c(c3)CC(C)(C)O4)S2)cc1
InChIInChI=1S/C21H20N2O2S/c1-13-4-7-16(8-5-13)22-20-23-19(24)18(26-20)11-14-6-9-17-15(10-14)12-21(2,3)25-17/h4-11H,12H2,1-3H3,(H,22,23,24)/b18-11+
InChIKeyJDZJEMHAKSJTKY-WOJGMQOQSA-N
MW364.47 g/mol
LogP4.60
Rot. Bonds2

About (5E)-5-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137145826) has the molecular formula C21H20N2O2S and a molecular weight of 364.47 g/mol. Its IUPAC name is (5E)-5-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
PubChem CID137145826
Molecular FormulaC21H20N2O2S
Molecular Weight364.47 g/mol
Exact Mass364.12
IUPAC Name(5E)-5-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
SMILESCc1ccc(/N=C2/NC(=O)/C(=C\c3ccc4c(c3)CC(C)(C)O4)S2)cc1
InChIInChI=1S/C21H20N2O2S/c1-13-4-7-16(8-5-13)22-20-23-19(24)18(26-20)11-14-6-9-17-15(10-14)12-21(2,3)25-17/h4-11H,12H2,1-3H3,(H,22,23,24)/b18-11+
InChIKeyJDZJEMHAKSJTKY-WOJGMQOQSA-N
XLogP4.60
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5E)-5-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137081113
(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135403926
(5E)-5-[(4-chlorophenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135404507
2-(3,4-dimethylphenyl)imino-5-[(4-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135486677
5-[(3-bromophenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135523188
(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137137180
(5Z)-2-[4-(diethylamino)phenyl]imino-5-[(4-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135766048
2-(4-methylphenyl)imino-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one
CID 135461464
2-(4-methylphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135523291
(5E)-2-(4-methylphenyl)imino-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137080237
4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 135766142
(5E)-5-[[3-bromo-4-(diethylamino)phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137080227

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one (CID 137145826) is (5E)-5-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one is Cc1ccc(/N=C2/NC(=O)/C(=C\c3ccc4c(c3)CC(C)(C)O4)S2)cc1.
What is the InChIKey of (5E)-5-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is JDZJEMHAKSJTKY-WOJGMQOQSA-N. The full InChI is InChI=1S/C21H20N2O2S/c1-13-4-7-16(8-5-13)22-20-23-19(24)18(26-20)11-14-6-9-17-15(10-14)12-21(2,3)25-17/h4-11H,12H2,1-3H3,(H,22,23,24)/b18-11+.
What are the key properties of (5E)-5-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?
(5E)-5-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 364.47 g/mol, XLogP of 4.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137145826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).