[3-[[(E)-(4-oxo-5-propan-2-yl-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzenesulfonate

C19H19N3O4S2 — CID 146027617

IUPAC[3-[[(E)-(4-oxo-5-propan-2-yl-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzenesulfonate
SMILESCC(C)C1S/C(=N/N=Cc2cccc(OS(=O)(=O)c3ccccc3)c2)NC1=O
InChIInChI=1S/C19H19N3O4S2/c1-13(2)17-18(23)21-19(27-17)22-20-12-14-7-6-8-15(11-14)26-28(24,25)16-9-4-3-5-10-16/h3-13,17H,1-2H3,(H,21,22,23)
InChIKeyZDIGMXOTBNNSPH-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.03
Rot. Bonds6

About [3-[[(E)-(4-oxo-5-propan-2-yl-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzenesulfonate

[3-[[(E)-(4-oxo-5-propan-2-yl-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzenesulfonate (PubChem CID 146027617) has the molecular formula C19H19N3O4S2 and a molecular weight of 417.51 g/mol. Its IUPAC name is [3-[[(E)-(4-oxo-5-propan-2-yl-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[3-[[(E)-(4-oxo-5-propan-2-yl-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzenesulfonate
PubChem CID146027617
Molecular FormulaC19H19N3O4S2
Molecular Weight417.51 g/mol
Exact Mass417.08
IUPAC Name[3-[[(E)-(4-oxo-5-propan-2-yl-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzenesulfonate
SMILESCC(C)C1S/C(=N/N=Cc2cccc(OS(=O)(=O)c3ccccc3)c2)NC1=O
InChIInChI=1S/C19H19N3O4S2/c1-13(2)17-18(23)21-19(27-17)22-20-12-14-7-6-8-15(11-14)26-28(24,25)16-9-4-3-5-10-16/h3-13,17H,1-2H3,(H,21,22,23)
InChIKeyZDIGMXOTBNNSPH-UHFFFAOYSA-N
XLogP3.03
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.03
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-[(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-[[(Z)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 135711081
[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-[[(E)-(5-decyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-tert-butylbenzenesulfonate
CID 135848281
(2Z,5S)-2-[(Z)-anthracen-9-ylmethylidenehydrazinylidene]-5-propan-2-yl-1,3-thiazolidin-4-one
CID 135916192
[3-[(Z)-[(Z)-[(5R)-5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,5-dibromobenzenesulfonate
CID 136911778
(2Z)-2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-5-propan-2-yl-1,3-thiazolidin-4-one
CID 135986920
[3-[(E)-[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-bromobenzenesulfonate
CID 135576357
[1-[(E)-[(E)-(4-oxo-5-propan-2-yl-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]naphthalen-2-yl] 3-chloro-4-methylbenzenesulfonate
CID 135437581
[3-[(Z)-[(Z)-[(5S)-5-hexadecyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 136911824

Frequently Asked Questions

What is the IUPAC name of [3-[[(E)-(4-oxo-5-propan-2-yl-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzenesulfonate?
The IUPAC name of [3-[[(E)-(4-oxo-5-propan-2-yl-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzenesulfonate (CID 146027617) is [3-[[(E)-(4-oxo-5-propan-2-yl-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzenesulfonate.
What is the SMILES notation for [3-[[(E)-(4-oxo-5-propan-2-yl-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzenesulfonate?
The canonical SMILES for [3-[[(E)-(4-oxo-5-propan-2-yl-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzenesulfonate is CC(C)C1S/C(=N/N=Cc2cccc(OS(=O)(=O)c3ccccc3)c2)NC1=O.
What is the InChIKey of [3-[[(E)-(4-oxo-5-propan-2-yl-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzenesulfonate?
The InChIKey is ZDIGMXOTBNNSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S2/c1-13(2)17-18(23)21-19(27-17)22-20-12-14-7-6-8-15(11-14)26-28(24,25)16-9-4-3-5-10-16/h3-13,17H,1-2H3,(H,21,22,23).
What are the key properties of [3-[[(E)-(4-oxo-5-propan-2-yl-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzenesulfonate?
[3-[[(E)-(4-oxo-5-propan-2-yl-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzenesulfonate has a molecular weight of 417.51 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(E)-(4-oxo-5-propan-2-yl-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzenesulfonate is sourced from PubChem (CID 146027617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).