(5E)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-[(2S)-butan-2-yl]-1,3-thiazolidine-2,4-dione

C16H18BrNO4S — CID 126021649

IUPAC(5E)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-[(2S)-butan-2-yl]-1,3-thiazolidine-2,4-dione
SMILESCC[C@H](C)N1C(=O)S/C(=C/c2cc(Br)c(OC)cc2OC)C1=O
InChIInChI=1S/C16H18BrNO4S/c1-5-9(2)18-15(19)14(23-16(18)20)7-10-6-11(17)13(22-4)8-12(10)21-3/h6-9H,5H2,1-4H3/b14-7+/t9-/m0/s1
InChIKeyADCMNPQLTVGILW-DUJAKZANSA-N
MW400.29 g/mol
LogP4.30
Rot. Bonds5

About (5E)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-[(2S)-butan-2-yl]-1,3-thiazolidine-2,4-dione

(5E)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-[(2S)-butan-2-yl]-1,3-thiazolidine-2,4-dione (PubChem CID 126021649) has the molecular formula C16H18BrNO4S and a molecular weight of 400.29 g/mol. Its IUPAC name is (5E)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-[(2S)-butan-2-yl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-[(2S)-butan-2-yl]-1,3-thiazolidine-2,4-dione
PubChem CID126021649
Molecular FormulaC16H18BrNO4S
Molecular Weight400.29 g/mol
Exact Mass399.01
IUPAC Name(5E)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-[(2S)-butan-2-yl]-1,3-thiazolidine-2,4-dione
SMILESCC[C@H](C)N1C(=O)S/C(=C/c2cc(Br)c(OC)cc2OC)C1=O
InChIInChI=1S/C16H18BrNO4S/c1-5-9(2)18-15(19)14(23-16(18)20)7-10-6-11(17)13(22-4)8-12(10)21-3/h6-9H,5H2,1-4H3/b14-7+/t9-/m0/s1
InChIKeyADCMNPQLTVGILW-DUJAKZANSA-N
XLogP4.30
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.29
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5E)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-[(2S)-butan-2-yl]-1,3-thiazolidine-2,4-dione 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

ethyl 2-[5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 5000448
3-butan-2-yl-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 3254211
(5E)-3-[(2R)-butan-2-yl]-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126105264
(5E)-3-[(2S)-butan-2-yl]-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126015331
(5Z)-3-butan-2-yl-5-[(2,4,6-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6372764
(5E)-5-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-[(2R)-butan-2-yl]-1,3-thiazolidine-2,4-dione
CID 126018414
(5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-3-[(2S)-butan-2-yl]-1,3-thiazolidine-2,4-dione
CID 126016700
(5E)-5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-[(2S)-butan-2-yl]-1,3-thiazolidine-2,4-dione
CID 126025324
(5E)-3-[(2R)-butan-2-yl]-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126023765
(5E)-5-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-[(2S)-butan-2-yl]-1,3-thiazolidine-2,4-dione
CID 126015895
(5E)-3-[(2S)-butan-2-yl]-5-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126019928
(5E)-5-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-[(2R)-butan-2-yl]-1,3-thiazolidine-2,4-dione
CID 126017450

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-[(2S)-butan-2-yl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-[(2S)-butan-2-yl]-1,3-thiazolidine-2,4-dione (CID 126021649) is (5E)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-[(2S)-butan-2-yl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-[(2S)-butan-2-yl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-[(2S)-butan-2-yl]-1,3-thiazolidine-2,4-dione is CC[C@H](C)N1C(=O)S/C(=C/c2cc(Br)c(OC)cc2OC)C1=O.
What is the InChIKey of (5E)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-[(2S)-butan-2-yl]-1,3-thiazolidine-2,4-dione?
The InChIKey is ADCMNPQLTVGILW-DUJAKZANSA-N. The full InChI is InChI=1S/C16H18BrNO4S/c1-5-9(2)18-15(19)14(23-16(18)20)7-10-6-11(17)13(22-4)8-12(10)21-3/h6-9H,5H2,1-4H3/b14-7+/t9-/m0/s1.
What are the key properties of (5E)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-[(2S)-butan-2-yl]-1,3-thiazolidine-2,4-dione?
(5E)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-[(2S)-butan-2-yl]-1,3-thiazolidine-2,4-dione has a molecular weight of 400.29 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-[(2S)-butan-2-yl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126021649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).