2-[[4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzonitrile

C26H19I2N3O3S — CID 137139124

IUPAC2-[[4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzonitrile
SMILESCCOc1ccc(/N=C2/NC(=O)/C(=C\c3cc(I)c(OCc4ccccc4C#N)c(I)c3)S2)cc1
InChIInChI=1S/C26H19I2N3O3S/c1-2-33-20-9-7-19(8-10-20)30-26-31-25(32)23(35-26)13-16-11-21(27)24(22(28)12-16)34-15-18-6-4-3-5-17(18)14-29/h3-13H,2,15H2,1H3,(H,30,31,32)/b23-13+
InChIKeyDZVLIYWXRMCQMG-YDZHTSKRSA-N
MW707.33 g/mol
LogP6.64
Rot. Bonds7

About 2-[[4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzonitrile

2-[[4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzonitrile (PubChem CID 137139124) has the molecular formula C26H19I2N3O3S and a molecular weight of 707.33 g/mol. Its IUPAC name is 2-[[4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzonitrile
PubChem CID137139124
Molecular FormulaC26H19I2N3O3S
Molecular Weight707.33 g/mol
Exact Mass706.92
IUPAC Name2-[[4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzonitrile
SMILESCCOc1ccc(/N=C2/NC(=O)/C(=C\c3cc(I)c(OCc4ccccc4C#N)c(I)c3)S2)cc1
InChIInChI=1S/C26H19I2N3O3S/c1-2-33-20-9-7-19(8-10-20)30-26-31-25(32)23(35-26)13-16-11-21(27)24(22(28)12-16)34-15-18-6-4-3-5-17(18)14-29/h3-13H,2,15H2,1H3,(H,30,31,32)/b23-13+
InChIKeyDZVLIYWXRMCQMG-YDZHTSKRSA-N
XLogP6.64
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.33
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[[4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5E)-2-(4-ethoxyphenyl)imino-5-[[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1,3-thiazolidin-4-one
CID 137079632
2-[[2-bromo-6-chloro-4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
CID 137079565
(5E)-5-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137079454
(5E)-5-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137139248
2-[[2-bromo-6-chloro-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
CID 137080557
2-[[4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzonitrile
CID 126248479
(5Z)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 137075043
2-[[2-bromo-4-[(Z)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]methyl]benzonitrile
CID 137107647
2-[[4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzonitrile
CID 137020948
5-benzylidene-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135486653
2-[[3-[[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]methyl]benzonitrile
CID 135521035
(5E)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135836301

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzonitrile (CID 137139124) is 2-[[4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzonitrile is CCOc1ccc(/N=C2/NC(=O)/C(=C\c3cc(I)c(OCc4ccccc4C#N)c(I)c3)S2)cc1.
What is the InChIKey of 2-[[4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzonitrile?
The InChIKey is DZVLIYWXRMCQMG-YDZHTSKRSA-N. The full InChI is InChI=1S/C26H19I2N3O3S/c1-2-33-20-9-7-19(8-10-20)30-26-31-25(32)23(35-26)13-16-11-21(27)24(22(28)12-16)34-15-18-6-4-3-5-17(18)14-29/h3-13H,2,15H2,1H3,(H,30,31,32)/b23-13+.
What are the key properties of 2-[[4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzonitrile?
2-[[4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzonitrile has a molecular weight of 707.33 g/mol, XLogP of 6.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzonitrile is sourced from PubChem (CID 137139124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).