(5Z)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one

C23H18BrFN2O2S — CID 126246683

IUPAC(5Z)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2ccc(-c3ccc(C)cc3Br)o2)S/C1=N/c1ccc(F)cc1
InChIInChI=1S/C23H18BrFN2O2S/c1-3-27-22(28)21(30-23(27)26-16-7-5-15(25)6-8-16)13-17-9-11-20(29-17)18-10-4-14(2)12-19(18)24/h4-13H,3H2,1-2H3/b21-13-,26-23+
InChIKeyQCFOGCWVMLHGGT-DISDYRDVSA-N
MW485.38 g/mol
LogP6.78
Rot. Bonds4

About (5Z)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one

(5Z)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 126246683) has the molecular formula C23H18BrFN2O2S and a molecular weight of 485.38 g/mol. Its IUPAC name is (5Z)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
PubChem CID126246683
Molecular FormulaC23H18BrFN2O2S
Molecular Weight485.38 g/mol
Exact Mass484.03
IUPAC Name(5Z)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2ccc(-c3ccc(C)cc3Br)o2)S/C1=N/c1ccc(F)cc1
InChIInChI=1S/C23H18BrFN2O2S/c1-3-27-22(28)21(30-23(27)26-16-7-5-15(25)6-8-16)13-17-9-11-20(29-17)18-10-4-14(2)12-19(18)24/h4-13H,3H2,1-2H3/b21-13-,26-23+
InChIKeyQCFOGCWVMLHGGT-DISDYRDVSA-N
XLogP6.78
TPSA45.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.38
LogP ≤ 56.78
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

(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
(5E)-3-benzyl-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 126165556
(5E)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 126227013
(5Z)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 126245985
(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 126252261
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
(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[(4-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 126253124
(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-(furan-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 126237131
(5E)-5-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 126237146
4-[[5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4765807
(5E)-5-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 126242644
(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 (5Z)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one (CID 126246683) is (5Z)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C/c2ccc(-c3ccc(C)cc3Br)o2)S/C1=N/c1ccc(F)cc1.
What is the InChIKey of (5Z)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is QCFOGCWVMLHGGT-DISDYRDVSA-N. The full InChI is InChI=1S/C23H18BrFN2O2S/c1-3-27-22(28)21(30-23(27)26-16-7-5-15(25)6-8-16)13-17-9-11-20(29-17)18-10-4-14(2)12-19(18)24/h4-13H,3H2,1-2H3/b21-13-,26-23+.
What are the key properties of (5Z)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?
(5Z)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 485.38 g/mol, XLogP of 6.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126246683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).