[4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzenesulfonate

C23H18N2O5S2 — CID 137069755

IUPAC[4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzenesulfonate
SMILESCOc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(OS(=O)(=O)c4ccccc4)cc3)S2)cc1
InChIInChI=1S/C23H18N2O5S2/c1-29-18-13-9-17(10-14-18)24-23-25-22(26)21(31-23)15-16-7-11-19(12-8-16)30-32(27,28)20-5-3-2-4-6-20/h2-15H,1H3,(H,24,25,26)/b21-15-
InChIKeyQEYNISXWBSUIAY-QNGOZBTKSA-N
MW466.54 g/mol
LogP4.35
Rot. Bonds6

About [4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzenesulfonate

[4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzenesulfonate (PubChem CID 137069755) has the molecular formula C23H18N2O5S2 and a molecular weight of 466.54 g/mol. Its IUPAC name is [4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzenesulfonate
PubChem CID137069755
Molecular FormulaC23H18N2O5S2
Molecular Weight466.54 g/mol
Exact Mass466.07
IUPAC Name[4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzenesulfonate
SMILESCOc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(OS(=O)(=O)c4ccccc4)cc3)S2)cc1
InChIInChI=1S/C23H18N2O5S2/c1-29-18-13-9-17(10-14-18)24-23-25-22(26)21(31-23)15-16-7-11-19(12-8-16)30-32(27,28)20-5-3-2-4-6-20/h2-15H,1H3,(H,24,25,26)/b21-15-
InChIKeyQEYNISXWBSUIAY-QNGOZBTKSA-N
XLogP4.35
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzenesulfonate with MolForge

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Related Compounds

[4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
CID 137073769
[2-methoxy-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzenesulfonate
CID 137060780
[4-[(Z)-[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] naphthalene-2-sulfonate
CID 137021131
(5E)-2-(4-chlorophenyl)imino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 136782250
2-(4-hydroxyphenyl)imino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135447185
(5Z)-5-[(4-ethylphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135563198
4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile
CID 135868136
4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile
CID 137166152
(5E)-2-(4-methoxyphenyl)imino-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 135435591
(5E)-5-[(3,5-diiodo-4-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137050423
[2-chloro-4-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenyl] benzenesulfonate
CID 135708592
5-[(4-ethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135420449

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzenesulfonate?
The IUPAC name of [4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzenesulfonate (CID 137069755) is [4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzenesulfonate.
What is the SMILES notation for [4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzenesulfonate?
The canonical SMILES for [4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzenesulfonate is COc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(OS(=O)(=O)c4ccccc4)cc3)S2)cc1.
What is the InChIKey of [4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzenesulfonate?
The InChIKey is QEYNISXWBSUIAY-QNGOZBTKSA-N. The full InChI is InChI=1S/C23H18N2O5S2/c1-29-18-13-9-17(10-14-18)24-23-25-22(26)21(31-23)15-16-7-11-19(12-8-16)30-32(27,28)20-5-3-2-4-6-20/h2-15H,1H3,(H,24,25,26)/b21-15-.
What are the key properties of [4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzenesulfonate?
[4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzenesulfonate has a molecular weight of 466.54 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzenesulfonate is sourced from PubChem (CID 137069755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).