2-[[4-[(E)-[3-[(2S)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]methyl]benzonitrile

C24H24N2O4S — CID 126026638

IUPAC2-[[4-[(E)-[3-[(2S)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]methyl]benzonitrile
SMILESCCOc1cc(/C=C2/SC(=O)N([C@@H](C)CC)C2=O)ccc1OCc1ccccc1C#N
InChIInChI=1S/C24H24N2O4S/c1-4-16(3)26-23(27)22(31-24(26)28)13-17-10-11-20(21(12-17)29-5-2)30-15-19-9-7-6-8-18(19)14-25/h6-13,16H,4-5,15H2,1-3H3/b22-13+/t16-/m0/s1
InChIKeyLQSWOJJOBGNCKL-QPNANDPSSA-N
MW436.53 g/mol
LogP5.37
Rot. Bonds8

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

2-[[4-[(E)-[3-[(2S)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]methyl]benzonitrile (PubChem CID 126026638) has the molecular formula C24H24N2O4S and a molecular weight of 436.53 g/mol. Its IUPAC name is 2-[[4-[(E)-[3-[(2S)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-[(E)-[3-[(2S)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]methyl]benzonitrile
PubChem CID126026638
Molecular FormulaC24H24N2O4S
Molecular Weight436.53 g/mol
Exact Mass436.15
IUPAC Name2-[[4-[(E)-[3-[(2S)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]methyl]benzonitrile
SMILESCCOc1cc(/C=C2/SC(=O)N([C@@H](C)CC)C2=O)ccc1OCc1ccccc1C#N
InChIInChI=1S/C24H24N2O4S/c1-4-16(3)26-23(27)22(31-24(26)28)13-17-10-11-20(21(12-17)29-5-2)30-15-19-9-7-6-8-18(19)14-25/h6-13,16H,4-5,15H2,1-3H3/b22-13+/t16-/m0/s1
InChIKeyLQSWOJJOBGNCKL-QPNANDPSSA-N
XLogP5.37
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.53
LogP ≤ 55.37
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-[[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-[(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-[[4-bromo-2-[(E)-[3-[(2R)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
CID 126019721
2-[[4-[(E)-[3-[(2S)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-dichlorophenoxy]methyl]benzonitrile
CID 126024366
2-[[2-chloro-4-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile
CID 6505207
methyl 2-[(5E)-5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642327
2-[[2-ethoxy-4-[(E)-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
CID 124665213
(5E)-3-[(2R)-butan-2-yl]-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126024329
2-[(5E)-5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 126336186
2-[(5E)-5-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126142388
(5E)-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126031348
(5E)-3-[(2S)-butan-2-yl]-5-[[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126016411

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(E)-[3-[(2S)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[4-[(E)-[3-[(2S)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]methyl]benzonitrile (CID 126026638) is 2-[[4-[(E)-[3-[(2S)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-[(E)-[3-[(2S)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[4-[(E)-[3-[(2S)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]methyl]benzonitrile is CCOc1cc(/C=C2/SC(=O)N([C@@H](C)CC)C2=O)ccc1OCc1ccccc1C#N.
What is the InChIKey of 2-[[4-[(E)-[3-[(2S)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]methyl]benzonitrile?
The InChIKey is LQSWOJJOBGNCKL-QPNANDPSSA-N. The full InChI is InChI=1S/C24H24N2O4S/c1-4-16(3)26-23(27)22(31-24(26)28)13-17-10-11-20(21(12-17)29-5-2)30-15-19-9-7-6-8-18(19)14-25/h6-13,16H,4-5,15H2,1-3H3/b22-13+/t16-/m0/s1.
What are the key properties of 2-[[4-[(E)-[3-[(2S)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]methyl]benzonitrile?
2-[[4-[(E)-[3-[(2S)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]methyl]benzonitrile has a molecular weight of 436.53 g/mol, XLogP of 5.37, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(E)-[3-[(2S)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]methyl]benzonitrile is sourced from PubChem (CID 126026638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).