(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione

C23H22BrN3O4S — CID 126212560

IUPAC(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)C1=O
InChIInChI=1S/C23H22BrN3O4S/c1-31-19-8-7-17(24)13-16(19)14-20-22(29)27(23(30)32-20)15-21(28)26-11-9-25(10-12-26)18-5-3-2-4-6-18/h2-8,13-14H,9-12,15H2,1H3/b20-14+
InChIKeyVBFXEKDHZNQTMY-XSFVSMFZSA-N
MW516.42 g/mol
LogP3.84
Rot. Bonds5

About (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione

(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126212560) has the molecular formula C23H22BrN3O4S and a molecular weight of 516.42 g/mol. Its IUPAC name is (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
PubChem CID126212560
Molecular FormulaC23H22BrN3O4S
Molecular Weight516.42 g/mol
Exact Mass515.05
IUPAC Name(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)C1=O
InChIInChI=1S/C23H22BrN3O4S/c1-31-19-8-7-17(24)13-16(19)14-20-22(29)27(23(30)32-20)15-21(28)26-11-9-25(10-12-26)18-5-3-2-4-6-18/h2-8,13-14H,9-12,15H2,1H3/b20-14+
InChIKeyVBFXEKDHZNQTMY-XSFVSMFZSA-N
XLogP3.84
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.42
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-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-chloro-2-methoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 1330981
(5E)-5-[[5-bromo-2-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 126016594
(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 126027543
(5E)-5-[[5-(1-adamantyl)-2-methoxyphenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 126278053
5-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 3968496
(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 1233616
2-[2-bromo-4-[(E)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 126020189
(5E)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 11840398
(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 126020480
(5E)-5-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 126027238
5-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 3276294
methyl 2-[2,6-dibromo-4-[(E)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126025260

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione (CID 126212560) is (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione is COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)C1=O.
What is the InChIKey of (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is VBFXEKDHZNQTMY-XSFVSMFZSA-N. The full InChI is InChI=1S/C23H22BrN3O4S/c1-31-19-8-7-17(24)13-16(19)14-20-22(29)27(23(30)32-20)15-21(28)26-11-9-25(10-12-26)18-5-3-2-4-6-18/h2-8,13-14H,9-12,15H2,1H3/b20-14+.
What are the key properties of (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione?
(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 516.42 g/mol, XLogP of 3.84, 5 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-methoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126212560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).