(2S,5E)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one

C20H21BrN2O3S — CID 26987444

IUPAC(2S,5E)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one
SMILESCCc1ccc(N[C@H]2NC(=O)/C(=C\c3cc(Br)c(OC)c(OC)c3)S2)cc1
InChIInChI=1S/C20H21BrN2O3S/c1-4-12-5-7-14(8-6-12)22-20-23-19(24)17(27-20)11-13-9-15(21)18(26-3)16(10-13)25-2/h5-11,20,22H,4H2,1-3H3,(H,23,24)/b17-11+/t20-/m0/s1
InChIKeyGTECYUQFKUZYNQ-KDMTZKAISA-N
MW449.37 g/mol
LogP4.63
Rot. Bonds6

About (2S,5E)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one

(2S,5E)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one (PubChem CID 26987444) has the molecular formula C20H21BrN2O3S and a molecular weight of 449.37 g/mol. Its IUPAC name is (2S,5E)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2S,5E)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one
PubChem CID26987444
Molecular FormulaC20H21BrN2O3S
Molecular Weight449.37 g/mol
Exact Mass448.05
IUPAC Name(2S,5E)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one
SMILESCCc1ccc(N[C@H]2NC(=O)/C(=C\c3cc(Br)c(OC)c(OC)c3)S2)cc1
InChIInChI=1S/C20H21BrN2O3S/c1-4-12-5-7-14(8-6-12)22-20-23-19(24)17(27-20)11-13-9-15(21)18(26-3)16(10-13)25-2/h5-11,20,22H,4H2,1-3H3,(H,23,24)/b17-11+/t20-/m0/s1
InChIKeyGTECYUQFKUZYNQ-KDMTZKAISA-N
XLogP4.63
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.37
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,5E)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,5Z)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one
CID 26987407
5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one
CID 4319389
(2R,5Z)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one
CID 26987368
5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one
CID 4084085
2-[4-[(Z)-[2-(4-ethylanilino)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 6166551
2-[4-[(E)-[2-(4-hydroxyanilino)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 143465775
(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one
CID 6115654
3-(4-ethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3627460
(4E)-4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1-(4-ethylphenyl)pyrazolidine-3,5-dione
CID 2267871
methyl 2-[(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 1317998
methyl 2-[5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2929180
(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 137075122

Frequently Asked Questions

What is the IUPAC name of (2S,5E)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one?
The IUPAC name of (2S,5E)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one (CID 26987444) is (2S,5E)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one.
What is the SMILES notation for (2S,5E)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one?
The canonical SMILES for (2S,5E)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one is CCc1ccc(N[C@H]2NC(=O)/C(=C\c3cc(Br)c(OC)c(OC)c3)S2)cc1.
What is the InChIKey of (2S,5E)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one?
The InChIKey is GTECYUQFKUZYNQ-KDMTZKAISA-N. The full InChI is InChI=1S/C20H21BrN2O3S/c1-4-12-5-7-14(8-6-12)22-20-23-19(24)17(27-20)11-13-9-15(21)18(26-3)16(10-13)25-2/h5-11,20,22H,4H2,1-3H3,(H,23,24)/b17-11+/t20-/m0/s1.
What are the key properties of (2S,5E)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one?
(2S,5E)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one has a molecular weight of 449.37 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5E)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one is sourced from PubChem (CID 26987444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).