(2R,5Z)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one

C22H18BrClN2O2S — CID 26987431

IUPAC(2R,5Z)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one
SMILESCCc1ccc(N[C@@H]2NC(=O)/C(=C/c3ccc(-c4ccc(Br)c(Cl)c4)o3)S2)cc1
InChIInChI=1S/C22H18BrClN2O2S/c1-2-13-3-6-15(7-4-13)25-22-26-21(27)20(29-22)12-16-8-10-19(28-16)14-5-9-17(23)18(24)11-14/h3-12,22,25H,2H2,1H3,(H,26,27)/b20-12-/t22-/m1/s1
InChIKeyAWJZJSKVBKXIHT-ZRELAVNMSA-N
MW489.82 g/mol
LogP6.52
Rot. Bonds5

About (2R,5Z)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one

(2R,5Z)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one (PubChem CID 26987431) has the molecular formula C22H18BrClN2O2S and a molecular weight of 489.82 g/mol. Its IUPAC name is (2R,5Z)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2R,5Z)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one
PubChem CID26987431
Molecular FormulaC22H18BrClN2O2S
Molecular Weight489.82 g/mol
Exact Mass488.00
IUPAC Name(2R,5Z)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one
SMILESCCc1ccc(N[C@@H]2NC(=O)/C(=C/c3ccc(-c4ccc(Br)c(Cl)c4)o3)S2)cc1
InChIInChI=1S/C22H18BrClN2O2S/c1-2-13-3-6-15(7-4-13)25-22-26-21(27)20(29-22)12-16-8-10-19(28-16)14-5-9-17(23)18(24)11-14/h3-12,22,25H,2H2,1H3,(H,26,27)/b20-12-/t22-/m1/s1
InChIKeyAWJZJSKVBKXIHT-ZRELAVNMSA-N
XLogP6.52
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.82
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,5Z)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one?
The IUPAC name of (2R,5Z)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one (CID 26987431) is (2R,5Z)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one.
What is the SMILES notation for (2R,5Z)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one?
The canonical SMILES for (2R,5Z)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one is CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3ccc(-c4ccc(Br)c(Cl)c4)o3)S2)cc1.
What is the InChIKey of (2R,5Z)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one?
The InChIKey is AWJZJSKVBKXIHT-ZRELAVNMSA-N. The full InChI is InChI=1S/C22H18BrClN2O2S/c1-2-13-3-6-15(7-4-13)25-22-26-21(27)20(29-22)12-16-8-10-19(28-16)14-5-9-17(23)18(24)11-14/h3-12,22,25H,2H2,1H3,(H,26,27)/b20-12-/t22-/m1/s1.
What are the key properties of (2R,5Z)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one?
(2R,5Z)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one has a molecular weight of 489.82 g/mol, XLogP of 6.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5Z)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one is sourced from PubChem (CID 26987431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).