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

C17H14ClN3O4S2 — CID 135711081

IUPAC[3-[[(Z)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
SMILESCC1S/C(=N\N=Cc2cccc(OS(=O)(=O)c3ccc(Cl)cc3)c2)NC1=O
InChIInChI=1S/C17H14ClN3O4S2/c1-11-16(22)20-17(26-11)21-19-10-12-3-2-4-14(9-12)25-27(23,24)15-7-5-13(18)6-8-15/h2-11H,1H3,(H,20,21,22)
InChIKeyRKAXLGLAODMGFH-UHFFFAOYSA-N
MW423.90 g/mol
LogP3.05
Rot. Bonds5

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

[3-[[(Z)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate (PubChem CID 135711081) has the molecular formula C17H14ClN3O4S2 and a molecular weight of 423.90 g/mol. Its IUPAC name is [3-[[(Z)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[3-[[(Z)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
PubChem CID135711081
Molecular FormulaC17H14ClN3O4S2
Molecular Weight423.90 g/mol
Exact Mass423.01
IUPAC Name[3-[[(Z)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
SMILESCC1S/C(=N\N=Cc2cccc(OS(=O)(=O)c3ccc(Cl)cc3)c2)NC1=O
InChIInChI=1S/C17H14ClN3O4S2/c1-11-16(22)20-17(26-11)21-19-10-12-3-2-4-14(9-12)25-27(23,24)15-7-5-13(18)6-8-15/h2-11H,1H3,(H,20,21,22)
InChIKeyRKAXLGLAODMGFH-UHFFFAOYSA-N
XLogP3.05
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[3-[[(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2,4,6-trimethylbenzenesulfonate
CID 135424192
[3-[(E)-[(Z)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2,4,6-trimethylbenzenesulfonate
CID 135576384
[3-[(Z)-[(E)-[(5S)-5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] benzenesulfonate
CID 135852385
[3-[(Z)-[(Z)-[(5S)-4-oxo-5-propyl-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] benzenesulfonate
CID 135893361
[3-[[(E)-(4-oxo-5-propan-2-yl-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzenesulfonate
CID 146027617
(5S)-2-[(Z)-(4-chlorophenyl)methylidenehydrazinylidene]-5-methyl-1,3-thiazolidin-4-one
CID 135935638
[3-[[(E)-(5-decyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-tert-butylbenzenesulfonate
CID 135848281
(2E)-2-(benzylidenehydrazinylidene)-5-methyl-1,3-thiazolidin-4-one
CID 135872888
2-[(Z)-benzylidenehydrazinylidene]-5-methyl-1,3-thiazolidin-4-one
CID 136678200
2-[(E)-benzylidenehydrazinylidene]-5-methyl-1,3-thiazolidin-4-one
CID 137224715
[2-methyl-6-[[(E)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzenesulfonate
CID 135794707
(2Z)-5-methyl-2-[(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135856372

Frequently Asked Questions

What is the IUPAC name of [3-[[(Z)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate?
The IUPAC name of [3-[[(Z)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate (CID 135711081) is [3-[[(Z)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [3-[[(Z)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate?
The canonical SMILES for [3-[[(Z)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate is CC1S/C(=N\N=Cc2cccc(OS(=O)(=O)c3ccc(Cl)cc3)c2)NC1=O.
What is the InChIKey of [3-[[(Z)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate?
The InChIKey is RKAXLGLAODMGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O4S2/c1-11-16(22)20-17(26-11)21-19-10-12-3-2-4-14(9-12)25-27(23,24)15-7-5-13(18)6-8-15/h2-11H,1H3,(H,20,21,22).
What are the key properties of [3-[[(Z)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate?
[3-[[(Z)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate has a molecular weight of 423.90 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(Z)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 135711081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).