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

C22H15ClN2O4S2 — CID 137073769

IUPAC[4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
SMILESO=C1N/C(=N\c2ccccc2)S/C1=C\c1ccc(OS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H15ClN2O4S2/c23-16-8-12-19(13-9-16)31(27,28)29-18-10-6-15(7-11-18)14-20-21(26)25-22(30-20)24-17-4-2-1-3-5-17/h1-14H,(H,24,25,26)/b20-14-
InChIKeyCTJNWLSOZIJASR-ZHZULCJRSA-N
MW470.96 g/mol
LogP5.00
Rot. Bonds5

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

[4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate (PubChem CID 137073769) has the molecular formula C22H15ClN2O4S2 and a molecular weight of 470.96 g/mol. Its IUPAC name is [4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
PubChem CID137073769
Molecular FormulaC22H15ClN2O4S2
Molecular Weight470.96 g/mol
Exact Mass470.02
IUPAC Name[4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
SMILESO=C1N/C(=N\c2ccccc2)S/C1=C\c1ccc(OS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H15ClN2O4S2/c23-16-8-12-19(13-9-16)31(27,28)29-18-10-6-15(7-11-18)14-20-21(26)25-22(30-20)24-17-4-2-1-3-5-17/h1-14H,(H,24,25,26)/b20-14-
InChIKeyCTJNWLSOZIJASR-ZHZULCJRSA-N
XLogP5.00
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.96
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Launch Full Analysis

Related Compounds

[4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzenesulfonate
CID 137069755
[2-bromo-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
CID 137073989
[2-chloro-4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 137074784
[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
(5Z)-2-(4-chlorophenyl)imino-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137074156
[2-chloro-4-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenyl] benzenesulfonate
CID 135708592
[4-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-chlorobenzoate
CID 135533204
[2-methoxy-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzenesulfonate
CID 137060780
5-[(4-ethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135420449
[2-bromo-4-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 137062835
(5E)-2-(3-chlorophenyl)imino-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137062975

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate?
The IUPAC name of [4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate (CID 137073769) is [4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate?
The canonical SMILES for [4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate is O=C1N/C(=N\c2ccccc2)S/C1=C\c1ccc(OS(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of [4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate?
The InChIKey is CTJNWLSOZIJASR-ZHZULCJRSA-N. The full InChI is InChI=1S/C22H15ClN2O4S2/c23-16-8-12-19(13-9-16)31(27,28)29-18-10-6-15(7-11-18)14-20-21(26)25-22(30-20)24-17-4-2-1-3-5-17/h1-14H,(H,24,25,26)/b20-14-.
What are the key properties of [4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate?
[4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate has a molecular weight of 470.96 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 137073769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).