[2-ethoxy-6-iodo-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzenesulfonate

C24H19IN2O5S2 — CID 137074419

IUPAC[2-ethoxy-6-iodo-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzenesulfonate
SMILESCCOc1cc(/C=C2\S/C(=N/c3ccccc3)NC2=O)cc(I)c1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C24H19IN2O5S2/c1-2-31-20-14-16(13-19(25)22(20)32-34(29,30)18-11-7-4-8-12-18)15-21-23(28)27-24(33-21)26-17-9-5-3-6-10-17/h3-15H,2H2,1H3,(H,26,27,28)/b21-15-
InChIKeyMIPGSEZHNSZRKQ-QNGOZBTKSA-N
MW606.46 g/mol
LogP5.35
Rot. Bonds7

About [2-ethoxy-6-iodo-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzenesulfonate

[2-ethoxy-6-iodo-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzenesulfonate (PubChem CID 137074419) has the molecular formula C24H19IN2O5S2 and a molecular weight of 606.46 g/mol. Its IUPAC name is [2-ethoxy-6-iodo-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[2-ethoxy-6-iodo-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzenesulfonate
PubChem CID137074419
Molecular FormulaC24H19IN2O5S2
Molecular Weight606.46 g/mol
Exact Mass605.98
IUPAC Name[2-ethoxy-6-iodo-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzenesulfonate
SMILESCCOc1cc(/C=C2\S/C(=N/c3ccccc3)NC2=O)cc(I)c1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C24H19IN2O5S2/c1-2-31-20-14-16(13-19(25)22(20)32-34(29,30)18-11-7-4-8-12-18)15-21-23(28)27-24(33-21)26-17-9-5-3-6-10-17/h3-15H,2H2,1H3,(H,26,27,28)/b21-15-
InChIKeyMIPGSEZHNSZRKQ-QNGOZBTKSA-N
XLogP5.35
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.46
LogP ≤ 55.35
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

5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135445886
(5Z)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 137166618
(5E)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 137076455
[4-[(E)-[2-(2-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenyl] 4-nitrobenzenesulfonate
CID 137063054
(5Z)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 137075043
5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135478484
[2-ethoxy-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate
CID 137020530
[2-methoxy-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzenesulfonate
CID 137060780
(5E)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137138132
(5E)-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 137025013
[2-chloro-4-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenyl] benzenesulfonate
CID 135708592
[2-bromo-4-[(E)-[2-(2-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate
CID 137062773

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-6-iodo-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzenesulfonate?
The IUPAC name of [2-ethoxy-6-iodo-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzenesulfonate (CID 137074419) is [2-ethoxy-6-iodo-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzenesulfonate.
What is the SMILES notation for [2-ethoxy-6-iodo-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzenesulfonate?
The canonical SMILES for [2-ethoxy-6-iodo-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzenesulfonate is CCOc1cc(/C=C2\S/C(=N/c3ccccc3)NC2=O)cc(I)c1OS(=O)(=O)c1ccccc1.
What is the InChIKey of [2-ethoxy-6-iodo-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzenesulfonate?
The InChIKey is MIPGSEZHNSZRKQ-QNGOZBTKSA-N. The full InChI is InChI=1S/C24H19IN2O5S2/c1-2-31-20-14-16(13-19(25)22(20)32-34(29,30)18-11-7-4-8-12-18)15-21-23(28)27-24(33-21)26-17-9-5-3-6-10-17/h3-15H,2H2,1H3,(H,26,27,28)/b21-15-.
What are the key properties of [2-ethoxy-6-iodo-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzenesulfonate?
[2-ethoxy-6-iodo-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzenesulfonate has a molecular weight of 606.46 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-6-iodo-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzenesulfonate is sourced from PubChem (CID 137074419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).