(5E)-3-benzyl-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one

C28H21BrN2O2S — CID 126165556

IUPAC(5E)-3-benzyl-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
SMILESCc1ccc(-c2ccc(/C=C3/S/C(=N\c4ccccc4)N(Cc4ccccc4)C3=O)o2)c(Br)c1
InChIInChI=1S/C28H21BrN2O2S/c1-19-12-14-23(24(29)16-19)25-15-13-22(33-25)17-26-27(32)31(18-20-8-4-2-5-9-20)28(34-26)30-21-10-6-3-7-11-21/h2-17H,18H2,1H3/b26-17+,30-28-
InChIKeyZYVPUUKZDQBERF-BQDPPGCGSA-N
MW529.46 g/mol
LogP7.82
Rot. Bonds5

About (5E)-3-benzyl-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one

(5E)-3-benzyl-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 126165556) has the molecular formula C28H21BrN2O2S and a molecular weight of 529.46 g/mol. Its IUPAC name is (5E)-3-benzyl-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-benzyl-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
PubChem CID126165556
Molecular FormulaC28H21BrN2O2S
Molecular Weight529.46 g/mol
Exact Mass528.05
IUPAC Name(5E)-3-benzyl-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
SMILESCc1ccc(-c2ccc(/C=C3/S/C(=N\c4ccccc4)N(Cc4ccccc4)C3=O)o2)c(Br)c1
InChIInChI=1S/C28H21BrN2O2S/c1-19-12-14-23(24(29)16-19)25-15-13-22(33-25)17-26-27(32)31(18-20-8-4-2-5-9-20)28(34-26)30-21-10-6-3-7-11-21/h2-17H,18H2,1H3/b26-17+,30-28-
InChIKeyZYVPUUKZDQBERF-BQDPPGCGSA-N
XLogP7.82
TPSA45.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.46
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 126246683
(5E)-2-(4-bromo-3-chlorophenyl)imino-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-3-ethyl-1,3-thiazolidin-4-one
CID 126021093
ethyl 3-[5-[(E)-(3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
CID 126163505
2-[5-[(E)-[4-oxo-2-phenylimino-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 126171537
(5Z)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one
CID 6533417
5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione
CID 4083652
4-[[(5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126062361
ethyl 4-[5-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 6083113
(5Z)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 126245985
(5Z)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137136699
(5Z)-3-methyl-2-(4-methylphenyl)imino-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 88888408
(5Z)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 137077179

Frequently Asked Questions

What is the IUPAC name of (5E)-3-benzyl-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-benzyl-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one (CID 126165556) is (5E)-3-benzyl-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-benzyl-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-benzyl-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one is Cc1ccc(-c2ccc(/C=C3/S/C(=N\c4ccccc4)N(Cc4ccccc4)C3=O)o2)c(Br)c1.
What is the InChIKey of (5E)-3-benzyl-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The InChIKey is ZYVPUUKZDQBERF-BQDPPGCGSA-N. The full InChI is InChI=1S/C28H21BrN2O2S/c1-19-12-14-23(24(29)16-19)25-15-13-22(33-25)17-26-27(32)31(18-20-8-4-2-5-9-20)28(34-26)30-21-10-6-3-7-11-21/h2-17H,18H2,1H3/b26-17+,30-28-.
What are the key properties of (5E)-3-benzyl-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
(5E)-3-benzyl-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 529.46 g/mol, XLogP of 7.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-benzyl-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126165556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).