2-[[2-bromo-4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzonitrile

C25H16BrClN2O4S — CID 126222487

IUPAC2-[[2-bromo-4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzonitrile
SMILESCOc1cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc(Br)c1OCc1ccccc1C#N
InChIInChI=1S/C25H16BrClN2O4S/c1-32-21-10-15(9-20(26)23(21)33-14-17-6-3-2-5-16(17)13-28)11-22-24(30)29(25(31)34-22)19-8-4-7-18(27)12-19/h2-12H,14H2,1H3/b22-11+
InChIKeyJUGHGXYLAWUVQO-SSDVNMTOSA-N
MW555.84 g/mol
LogP6.80
Rot. Bonds6

About 2-[[2-bromo-4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzonitrile

2-[[2-bromo-4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzonitrile (PubChem CID 126222487) has the molecular formula C25H16BrClN2O4S and a molecular weight of 555.84 g/mol. Its IUPAC name is 2-[[2-bromo-4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-bromo-4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzonitrile
PubChem CID126222487
Molecular FormulaC25H16BrClN2O4S
Molecular Weight555.84 g/mol
Exact Mass553.97
IUPAC Name2-[[2-bromo-4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzonitrile
SMILESCOc1cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc(Br)c1OCc1ccccc1C#N
InChIInChI=1S/C25H16BrClN2O4S/c1-32-21-10-15(9-20(26)23(21)33-14-17-6-3-2-5-16(17)13-28)11-22-24(30)29(25(31)34-22)19-8-4-7-18(27)12-19/h2-12H,14H2,1H3/b22-11+
InChIKeyJUGHGXYLAWUVQO-SSDVNMTOSA-N
XLogP6.80
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.84
LogP ≤ 56.80
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'}

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Related Compounds

2-[[4-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile
CID 50871306
2-[[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile
CID 50871398
2-[[2-bromo-4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]methyl]benzonitrile
CID 3338123
5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 4179896
2-[[2-bromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-methoxyphenoxy]methyl]benzonitrile
CID 126241114
2-[[2,6-dibromo-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
CID 126144693
3-[(5E)-5-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)benzamide
CID 126111580
2-[[4-[(Z)-[3-(4-bromo-3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzonitrile
CID 126345275
5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 2913213
(5E)-5-[[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126217573
2-[[(5E)-5-[[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 126181809
2-[[2-bromo-4-[(E)-[3-[(2R)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzonitrile
CID 126022689

Frequently Asked Questions

What is the IUPAC name of 2-[[2-bromo-4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[2-bromo-4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzonitrile (CID 126222487) is 2-[[2-bromo-4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-bromo-4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[2-bromo-4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzonitrile is COc1cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc(Br)c1OCc1ccccc1C#N.
What is the InChIKey of 2-[[2-bromo-4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzonitrile?
The InChIKey is JUGHGXYLAWUVQO-SSDVNMTOSA-N. The full InChI is InChI=1S/C25H16BrClN2O4S/c1-32-21-10-15(9-20(26)23(21)33-14-17-6-3-2-5-16(17)13-28)11-22-24(30)29(25(31)34-22)19-8-4-7-18(27)12-19/h2-12H,14H2,1H3/b22-11+.
What are the key properties of 2-[[2-bromo-4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzonitrile?
2-[[2-bromo-4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzonitrile has a molecular weight of 555.84 g/mol, XLogP of 6.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-bromo-4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzonitrile is sourced from PubChem (CID 126222487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).