[2-ethoxy-4-[(E)-[2-(2-iodophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate

C25H21IN2O5S2 — CID 137063253

IUPAC[2-ethoxy-4-[(E)-[2-(2-iodophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate
SMILESCCOc1cc(/C=C2/S/C(=N\c3ccccc3I)NC2=O)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H21IN2O5S2/c1-3-32-22-14-17(10-13-21(22)33-35(30,31)18-11-8-16(2)9-12-18)15-23-24(29)28-25(34-23)27-20-7-5-4-6-19(20)26/h4-15H,3H2,1-2H3,(H,27,28,29)/b23-15+
InChIKeyVFBWSANMQKUEFZ-HZHRSRAPSA-N
MW620.49 g/mol
LogP5.66
Rot. Bonds7

About [2-ethoxy-4-[(E)-[2-(2-iodophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate

[2-ethoxy-4-[(E)-[2-(2-iodophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 137063253) has the molecular formula C25H21IN2O5S2 and a molecular weight of 620.49 g/mol. Its IUPAC name is [2-ethoxy-4-[(E)-[2-(2-iodophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-ethoxy-4-[(E)-[2-(2-iodophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate
PubChem CID137063253
Molecular FormulaC25H21IN2O5S2
Molecular Weight620.49 g/mol
Exact Mass619.99
IUPAC Name[2-ethoxy-4-[(E)-[2-(2-iodophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate
SMILESCCOc1cc(/C=C2/S/C(=N\c3ccccc3I)NC2=O)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H21IN2O5S2/c1-3-32-22-14-17(10-13-21(22)33-35(30,31)18-11-8-16(2)9-12-18)15-23-24(29)28-25(34-23)27-20-7-5-4-6-19(20)26/h4-15H,3H2,1-2H3,(H,27,28,29)/b23-15+
InChIKeyVFBWSANMQKUEFZ-HZHRSRAPSA-N
XLogP5.66
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.49
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-ethoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 137070281
[2-bromo-4-[(E)-[2-(2-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate
CID 137062773
[2-ethoxy-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate
CID 137020530
(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137137180
[2-ethoxy-6-iodo-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzenesulfonate
CID 137074419
[2-bromo-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 137020648
[4-[(E)-[2-(2-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenyl] 4-nitrobenzenesulfonate
CID 137063054
(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(2-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135500978
(5Z)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137069971
[2-methoxy-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzenesulfonate
CID 137060780
(5Z)-5-[[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 137118746
(5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(2-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135555411

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[(E)-[2-(2-iodophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-ethoxy-4-[(E)-[2-(2-iodophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate (CID 137063253) is [2-ethoxy-4-[(E)-[2-(2-iodophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-ethoxy-4-[(E)-[2-(2-iodophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-ethoxy-4-[(E)-[2-(2-iodophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate is CCOc1cc(/C=C2/S/C(=N\c3ccccc3I)NC2=O)ccc1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [2-ethoxy-4-[(E)-[2-(2-iodophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is VFBWSANMQKUEFZ-HZHRSRAPSA-N. The full InChI is InChI=1S/C25H21IN2O5S2/c1-3-32-22-14-17(10-13-21(22)33-35(30,31)18-11-8-16(2)9-12-18)15-23-24(29)28-25(34-23)27-20-7-5-4-6-19(20)26/h4-15H,3H2,1-2H3,(H,27,28,29)/b23-15+.
What are the key properties of [2-ethoxy-4-[(E)-[2-(2-iodophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate?
[2-ethoxy-4-[(E)-[2-(2-iodophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 620.49 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[(E)-[2-(2-iodophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 137063253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).