(5Z)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione

C20H23BrN2O5S — CID 126379414

IUPAC(5Z)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)c(Br)cc1OC
InChIInChI=1S/C20H23BrN2O5S/c1-3-28-16-9-13(14(21)11-15(16)27-2)10-17-19(25)23(20(26)29-17)12-18(24)22-7-5-4-6-8-22/h9-11H,3-8,12H2,1-2H3/b17-10-
InChIKeyADBFMRIZQPCXEO-YVLHZVERSA-N
MW483.38 g/mol
LogP3.91
Rot. Bonds6

About (5Z)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione

(5Z)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126379414) has the molecular formula C20H23BrN2O5S and a molecular weight of 483.38 g/mol. Its IUPAC name is (5Z)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
PubChem CID126379414
Molecular FormulaC20H23BrN2O5S
Molecular Weight483.38 g/mol
Exact Mass482.05
IUPAC Name(5Z)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)c(Br)cc1OC
InChIInChI=1S/C20H23BrN2O5S/c1-3-28-16-9-13(14(21)11-15(16)27-2)10-17-19(25)23(20(26)29-17)12-18(24)22-7-5-4-6-8-22/h9-11H,3-8,12H2,1-2H3/b17-10-
InChIKeyADBFMRIZQPCXEO-YVLHZVERSA-N
XLogP3.91
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.38
LogP ≤ 53.91
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 (5Z)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione with MolForge

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Related Compounds

2-[5-bromo-4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 126389115
5-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 4686625
3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 4013092
3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 3600007
2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-5-bromo-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 4553973
(5E)-5-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 124643509
2-[(5E)-5-[(2-bromo-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126129555
(5E)-5-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 126155036
(5E)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 126130413
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 1346406
(5Z)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(2-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 19256116
5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 4553977

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione (CID 126379414) is (5Z)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione is CCOc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)c(Br)cc1OC.
What is the InChIKey of (5Z)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is ADBFMRIZQPCXEO-YVLHZVERSA-N. The full InChI is InChI=1S/C20H23BrN2O5S/c1-3-28-16-9-13(14(21)11-15(16)27-2)10-17-19(25)23(20(26)29-17)12-18(24)22-7-5-4-6-8-22/h9-11H,3-8,12H2,1-2H3/b17-10-.
What are the key properties of (5Z)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?
(5Z)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 483.38 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126379414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).