[2-ethoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate

C25H21ClN2O5S2 — CID 137070281

IUPAC[2-ethoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
SMILESCCOc1cc(/C=C2\S/C(=N/c3ccc(C)cc3)NC2=O)ccc1OS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H21ClN2O5S2/c1-3-32-22-14-17(6-13-21(22)33-35(30,31)20-11-7-18(26)8-12-20)15-23-24(29)28-25(34-23)27-19-9-4-16(2)5-10-19/h4-15H,3H2,1-2H3,(H,27,28,29)/b23-15-
InChIKeyYEXULJHZTBAXTI-HAHDFKILSA-N
MW529.04 g/mol
LogP5.71
Rot. Bonds7

About [2-ethoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate

[2-ethoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate (PubChem CID 137070281) has the molecular formula C25H21ClN2O5S2 and a molecular weight of 529.04 g/mol. Its IUPAC name is [2-ethoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[2-ethoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
PubChem CID137070281
Molecular FormulaC25H21ClN2O5S2
Molecular Weight529.04 g/mol
Exact Mass528.06
IUPAC Name[2-ethoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
SMILESCCOc1cc(/C=C2\S/C(=N/c3ccc(C)cc3)NC2=O)ccc1OS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H21ClN2O5S2/c1-3-32-22-14-17(6-13-21(22)33-35(30,31)20-11-7-18(26)8-12-20)15-23-24(29)28-25(34-23)27-19-9-4-16(2)5-10-19/h4-15H,3H2,1-2H3,(H,27,28,29)/b23-15-
InChIKeyYEXULJHZTBAXTI-HAHDFKILSA-N
XLogP5.71
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.04
LogP ≤ 55.71
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'}

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Related Compounds

[2-bromo-4-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 137062835
(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137137180
[2-chloro-4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 137074784
[2-ethoxy-4-[(E)-[2-(2-iodophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 137063253
[2-bromo-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 137020648
(5Z)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137069971
[2-ethoxy-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-nitrobenzenesulfonate
CID 137020530
5-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135486435
(5Z)-2-(4-chlorophenyl)imino-5-[(4-ethoxy-3-iodophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137100183
2-[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid
CID 137060807
(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 135733044
[2-bromo-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
CID 137073989

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate?
The IUPAC name of [2-ethoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate (CID 137070281) is [2-ethoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [2-ethoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate?
The canonical SMILES for [2-ethoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate is CCOc1cc(/C=C2\S/C(=N/c3ccc(C)cc3)NC2=O)ccc1OS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-ethoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate?
The InChIKey is YEXULJHZTBAXTI-HAHDFKILSA-N. The full InChI is InChI=1S/C25H21ClN2O5S2/c1-3-32-22-14-17(6-13-21(22)33-35(30,31)20-11-7-18(26)8-12-20)15-23-24(29)28-25(34-23)27-19-9-4-16(2)5-10-19/h4-15H,3H2,1-2H3,(H,27,28,29)/b23-15-.
What are the key properties of [2-ethoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate?
[2-ethoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate has a molecular weight of 529.04 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 137070281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).