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

C25H17IN2O4S — CID 50871398

IUPAC2-[[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile
SMILESCOc1cc(/C=C2/SC(=O)N(c3ccccc3)C2=O)cc(I)c1OCc1ccccc1C#N
InChIInChI=1S/C25H17IN2O4S/c1-31-21-12-16(11-20(26)23(21)32-15-18-8-6-5-7-17(18)14-27)13-22-24(29)28(25(30)33-22)19-9-3-2-4-10-19/h2-13H,15H2,1H3/b22-13+
InChIKeyAOJOWLOWMXAJFJ-LPYMAVHISA-N
MW568.39 g/mol
LogP5.99
Rot. Bonds6

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

2-[[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile (PubChem CID 50871398) has the molecular formula C25H17IN2O4S and a molecular weight of 568.39 g/mol. Its IUPAC name is 2-[[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile
PubChem CID50871398
Molecular FormulaC25H17IN2O4S
Molecular Weight568.39 g/mol
Exact Mass568.00
IUPAC Name2-[[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile
SMILESCOc1cc(/C=C2/SC(=O)N(c3ccccc3)C2=O)cc(I)c1OCc1ccccc1C#N
InChIInChI=1S/C25H17IN2O4S/c1-31-21-12-16(11-20(26)23(21)32-15-18-8-6-5-7-17(18)14-27)13-22-24(29)28(25(30)33-22)19-9-3-2-4-10-19/h2-13H,15H2,1H3/b22-13+
InChIKeyAOJOWLOWMXAJFJ-LPYMAVHISA-N
XLogP5.99
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.39
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile
CID 126239252
2-[[4-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile
CID 50871306
3-[(5E)-5-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 126100609
2-[[2-iodo-6-methoxy-4-[(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile
CID 5122815
2-[[2-iodo-6-methoxy-4-[(Z)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile
CID 6535033
methyl (2R)-2-[(5E)-5-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126104983
2-[[2-iodo-6-methoxy-4-[(E)-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
CID 126350218
2-[[2-bromo-4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzonitrile
CID 126222487
2-[(5E)-5-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 50871186
N-[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 6295397
2-[(5E)-5-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 126376957
2-[[2-chloro-4-[(Z)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]methyl]benzonitrile
CID 126231888

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile (CID 50871398) is 2-[[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile is COc1cc(/C=C2/SC(=O)N(c3ccccc3)C2=O)cc(I)c1OCc1ccccc1C#N.
What is the InChIKey of 2-[[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile?
The InChIKey is AOJOWLOWMXAJFJ-LPYMAVHISA-N. The full InChI is InChI=1S/C25H17IN2O4S/c1-31-21-12-16(11-20(26)23(21)32-15-18-8-6-5-7-17(18)14-27)13-22-24(29)28(25(30)33-22)19-9-3-2-4-10-19/h2-13H,15H2,1H3/b22-13+.
What are the key properties of 2-[[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile?
2-[[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile has a molecular weight of 568.39 g/mol, XLogP of 5.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile is sourced from PubChem (CID 50871398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).