5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one

C21H15BrN2O2S — CID 135487160

IUPAC5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
SMILESCc1ccc(/N=C2/NC(=O)C(=Cc3ccc(-c4ccc(Br)cc4)o3)S2)cc1
InChIInChI=1S/C21H15BrN2O2S/c1-13-2-8-16(9-3-13)23-21-24-20(25)19(27-21)12-17-10-11-18(26-17)14-4-6-15(22)7-5-14/h2-12H,1H3,(H,23,24,25)
InChIKeyAKSVOJDZCYDNFW-UHFFFAOYSA-N
MW439.33 g/mol
LogP5.91
Rot. Bonds3

About 5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one

5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 135487160) has the molecular formula C21H15BrN2O2S and a molecular weight of 439.33 g/mol. Its IUPAC name is 5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
PubChem CID135487160
Molecular FormulaC21H15BrN2O2S
Molecular Weight439.33 g/mol
Exact Mass438.00
IUPAC Name5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
SMILESCc1ccc(/N=C2/NC(=O)C(=Cc3ccc(-c4ccc(Br)cc4)o3)S2)cc1
InChIInChI=1S/C21H15BrN2O2S/c1-13-2-8-16(9-3-13)23-21-24-20(25)19(27-21)12-17-10-11-18(26-17)14-4-6-15(22)7-5-14/h2-12H,1H3,(H,23,24,25)
InChIKeyAKSVOJDZCYDNFW-UHFFFAOYSA-N
XLogP5.91
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.33
LogP ≤ 55.91
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

(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135403842
(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135844486
(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137050671
5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 135487181
(5Z)-5-[(5-bromofuran-2-yl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 136727980
5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(2-bromophenyl)imino-1,3-thiazolidin-4-one
CID 135487171
(5Z)-2-(4-bromophenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 136782318
(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 135844492
(5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135512915
(5Z)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 137077179
(5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137130299
(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(2,4-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 135844502

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one (CID 135487160) is 5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one is Cc1ccc(/N=C2/NC(=O)C(=Cc3ccc(-c4ccc(Br)cc4)o3)S2)cc1.
What is the InChIKey of 5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is AKSVOJDZCYDNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN2O2S/c1-13-2-8-16(9-3-13)23-21-24-20(25)19(27-21)12-17-10-11-18(26-17)14-4-6-15(22)7-5-14/h2-12H,1H3,(H,23,24,25).
What are the key properties of 5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?
5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 439.33 g/mol, XLogP of 5.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135487160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).