(5E)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one

C22H15BrCl2N2O2S — CID 137020134

IUPAC(5E)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
SMILESCc1cc(/N=C2\NC(=O)/C(=C\c3ccc(-c4ccc(Cl)c(Cl)c4)o3)S2)cc(C)c1Br
InChIInChI=1S/C22H15BrCl2N2O2S/c1-11-7-14(8-12(2)20(11)23)26-22-27-21(28)19(30-22)10-15-4-6-18(29-15)13-3-5-16(24)17(25)9-13/h3-10H,1-2H3,(H,26,27,28)/b19-10+
InChIKeyLHLXSIJHNIMPNT-VXLYETTFSA-N
MW522.25 g/mol
LogP7.52
Rot. Bonds3

About (5E)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one

(5E)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 137020134) has the molecular formula C22H15BrCl2N2O2S and a molecular weight of 522.25 g/mol. Its IUPAC name is (5E)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
PubChem CID137020134
Molecular FormulaC22H15BrCl2N2O2S
Molecular Weight522.25 g/mol
Exact Mass519.94
IUPAC Name(5E)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
SMILESCc1cc(/N=C2\NC(=O)/C(=C\c3ccc(-c4ccc(Cl)c(Cl)c4)o3)S2)cc(C)c1Br
InChIInChI=1S/C22H15BrCl2N2O2S/c1-11-7-14(8-12(2)20(11)23)26-22-27-21(28)19(30-22)10-15-4-6-18(29-15)13-3-5-16(24)17(25)9-13/h3-10H,1-2H3,(H,26,27,28)/b19-10+
InChIKeyLHLXSIJHNIMPNT-VXLYETTFSA-N
XLogP7.52
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.25
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-[5-[(Z)-[2-(4-bromo-3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid
CID 137044130
5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 135487181
2-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135487149
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-chloro-5-[5-[(Z)-[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 135980728
2-[[(5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzamide
CID 135834489
(5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137130299
5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135487160
(5E)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 137051105
(5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1268563
(5E)-2-(3,4-dichlorophenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135844546
(5E)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137136679

Frequently Asked Questions

What is the IUPAC name of (5E)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one (CID 137020134) is (5E)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one is Cc1cc(/N=C2\NC(=O)/C(=C\c3ccc(-c4ccc(Cl)c(Cl)c4)o3)S2)cc(C)c1Br.
What is the InChIKey of (5E)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is LHLXSIJHNIMPNT-VXLYETTFSA-N. The full InChI is InChI=1S/C22H15BrCl2N2O2S/c1-11-7-14(8-12(2)20(11)23)26-22-27-21(28)19(30-22)10-15-4-6-18(29-15)13-3-5-16(24)17(25)9-13/h3-10H,1-2H3,(H,26,27,28)/b19-10+.
What are the key properties of (5E)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one?
(5E)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 522.25 g/mol, XLogP of 7.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137020134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).