2-[[4-bromo-2-[(E)-[3-[(2R)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile

C22H19BrN2O3S — CID 126019721

IUPAC2-[[4-bromo-2-[(E)-[3-[(2R)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
SMILESCC[C@@H](C)N1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccccc2C#N)C1=O
InChIInChI=1S/C22H19BrN2O3S/c1-3-14(2)25-21(26)20(29-22(25)27)11-17-10-18(23)8-9-19(17)28-13-16-7-5-4-6-15(16)12-24/h4-11,14H,3,13H2,1-2H3/b20-11+/t14-/m1/s1
InChIKeyMOXTVWVWCWAJCL-XLTHYULKSA-N
MW471.38 g/mol
LogP5.73
Rot. Bonds6

About 2-[[4-bromo-2-[(E)-[3-[(2R)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile

2-[[4-bromo-2-[(E)-[3-[(2R)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile (PubChem CID 126019721) has the molecular formula C22H19BrN2O3S and a molecular weight of 471.38 g/mol. Its IUPAC name is 2-[[4-bromo-2-[(E)-[3-[(2R)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-bromo-2-[(E)-[3-[(2R)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
PubChem CID126019721
Molecular FormulaC22H19BrN2O3S
Molecular Weight471.38 g/mol
Exact Mass470.03
IUPAC Name2-[[4-bromo-2-[(E)-[3-[(2R)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
SMILESCC[C@@H](C)N1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccccc2C#N)C1=O
InChIInChI=1S/C22H19BrN2O3S/c1-3-14(2)25-21(26)20(29-22(25)27)11-17-10-18(23)8-9-19(17)28-13-16-7-5-4-6-15(16)12-24/h4-11,14H,3,13H2,1-2H3/b20-11+/t14-/m1/s1
InChIKeyMOXTVWVWCWAJCL-XLTHYULKSA-N
XLogP5.73
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.38
LogP ≤ 55.73
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'}

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Related Compounds

2-[[4-[(E)-[3-[(2S)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]methyl]benzonitrile
CID 126026638
(5E)-5-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-[(2S)-butan-2-yl]-1,3-thiazolidine-2,4-dione
CID 126015895
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
2-[[4-bromo-2-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
CID 126013368
2-[[4-[(E)-[3-[(2S)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-dichlorophenoxy]methyl]benzonitrile
CID 126024366
(5Z)-5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126068485
2-[[4-bromo-2-[(Z)-[3-[2-(4-fluorophenoxy)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
CID 126060766
2-[[4-[(E)-[3-[(2S)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzonitrile
CID 126019345
2-[(5E)-5-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 126111900
2-[[2-chloro-4-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile
CID 6505207
2-[[4-bromo-2-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
CID 1232068
5-[[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-butan-2-yl-1,3-thiazolidine-2,4-dione
CID 5236452

Frequently Asked Questions

What is the IUPAC name of 2-[[4-bromo-2-[(E)-[3-[(2R)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[4-bromo-2-[(E)-[3-[(2R)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile (CID 126019721) is 2-[[4-bromo-2-[(E)-[3-[(2R)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-bromo-2-[(E)-[3-[(2R)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[4-bromo-2-[(E)-[3-[(2R)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile is CC[C@@H](C)N1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccccc2C#N)C1=O.
What is the InChIKey of 2-[[4-bromo-2-[(E)-[3-[(2R)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile?
The InChIKey is MOXTVWVWCWAJCL-XLTHYULKSA-N. The full InChI is InChI=1S/C22H19BrN2O3S/c1-3-14(2)25-21(26)20(29-22(25)27)11-17-10-18(23)8-9-19(17)28-13-16-7-5-4-6-15(16)12-24/h4-11,14H,3,13H2,1-2H3/b20-11+/t14-/m1/s1.
What are the key properties of 2-[[4-bromo-2-[(E)-[3-[(2R)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile?
2-[[4-bromo-2-[(E)-[3-[(2R)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile has a molecular weight of 471.38 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-bromo-2-[(E)-[3-[(2R)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 126019721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).