(5E)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione

C18H22BrNO5S — CID 126245166

IUPAC(5E)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc(OCC)c(/C=C2/SC(=O)N(CCCOC)C2=O)cc1Br
InChIInChI=1S/C18H22BrNO5S/c1-4-24-14-11-15(25-5-2)13(19)9-12(14)10-16-17(21)20(18(22)26-16)7-6-8-23-3/h9-11H,4-8H2,1-3H3/b16-10+
InChIKeyXYWKTWCLFDVSRQ-MHWRWJLKSA-N
MW444.35 g/mol
LogP4.32
Rot. Bonds9

About (5E)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126245166) has the molecular formula C18H22BrNO5S and a molecular weight of 444.35 g/mol. Its IUPAC name is (5E)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
PubChem CID126245166
Molecular FormulaC18H22BrNO5S
Molecular Weight444.35 g/mol
Exact Mass443.04
IUPAC Name(5E)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc(OCC)c(/C=C2/SC(=O)N(CCCOC)C2=O)cc1Br
InChIInChI=1S/C18H22BrNO5S/c1-4-24-14-11-15(25-5-2)13(19)9-12(14)10-16-17(21)20(18(22)26-16)7-6-8-23-3/h9-11H,4-8H2,1-3H3/b16-10+
InChIKeyXYWKTWCLFDVSRQ-MHWRWJLKSA-N
XLogP4.32
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.35
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5E)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-(3-methoxypropyl)-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

(5E)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126252278
(5E)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126237939
5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1312573
(5Z)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1312575
(5E)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126253233
(5E)-5-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126252480
(5Z)-3-benzyl-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1343690
ethyl 2-[5-bromo-2-methoxy-4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126252837
methyl 2-[4-bromo-2-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126240722
2-[5-bromo-2-ethoxy-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 126137104
(5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126140553
(5Z)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-butyl-1,3-thiazolidine-2,4-dione
CID 126067676

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione (CID 126245166) is (5E)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione is CCOc1cc(OCC)c(/C=C2/SC(=O)N(CCCOC)C2=O)cc1Br.
What is the InChIKey of (5E)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is XYWKTWCLFDVSRQ-MHWRWJLKSA-N. The full InChI is InChI=1S/C18H22BrNO5S/c1-4-24-14-11-15(25-5-2)13(19)9-12(14)10-16-17(21)20(18(22)26-16)7-6-8-23-3/h9-11H,4-8H2,1-3H3/b16-10+.
What are the key properties of (5E)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione?
(5E)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 444.35 g/mol, XLogP of 4.32, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126245166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).