[3-[(Z)-[(E)-[(5S)-5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] benzenesulfonate

C18H17N3O4S2 — CID 135852385

IUPAC[3-[(Z)-[(E)-[(5S)-5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] benzenesulfonate
SMILESCC[C@@H]1S/C(=N/N=C\c2cccc(OS(=O)(=O)c3ccccc3)c2)NC1=O
InChIInChI=1S/C18H17N3O4S2/c1-2-16-17(22)20-18(26-16)21-19-12-13-7-6-8-14(11-13)25-27(23,24)15-9-4-3-5-10-15/h3-12,16H,2H2,1H3,(H,20,21,22)/b19-12-/t16-/m0/s1
InChIKeyOPNABLWOAXDJQY-JJBLJPBOSA-N
MW403.49 g/mol
LogP2.79
Rot. Bonds6

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

[3-[(Z)-[(E)-[(5S)-5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] benzenesulfonate (PubChem CID 135852385) has the molecular formula C18H17N3O4S2 and a molecular weight of 403.49 g/mol. Its IUPAC name is [3-[(Z)-[(E)-[(5S)-5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[3-[(Z)-[(E)-[(5S)-5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] benzenesulfonate
PubChem CID135852385
Molecular FormulaC18H17N3O4S2
Molecular Weight403.49 g/mol
Exact Mass403.07
IUPAC Name[3-[(Z)-[(E)-[(5S)-5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] benzenesulfonate
SMILESCC[C@@H]1S/C(=N/N=C\c2cccc(OS(=O)(=O)c3ccccc3)c2)NC1=O
InChIInChI=1S/C18H17N3O4S2/c1-2-16-17(22)20-18(26-16)21-19-12-13-7-6-8-14(11-13)25-27(23,24)15-9-4-3-5-10-15/h3-12,16H,2H2,1H3,(H,20,21,22)/b19-12-/t16-/m0/s1
InChIKeyOPNABLWOAXDJQY-JJBLJPBOSA-N
XLogP2.79
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.79
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)-[(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
[3-[(Z)-[(Z)-[(5R)-5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,5-dibromobenzenesulfonate
CID 136911778
[3-[[(E)-(5-decyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-tert-butylbenzenesulfonate
CID 135848281
[3-[[(Z)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 135711081
[3-[(Z)-[(Z)-[(5S)-5-hexadecyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 136911824
[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
2-[4-oxo-2-[(3-pentoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 168620491
(2Z,5S)-2-[(Z)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-5-ethyl-1,3-thiazolidin-4-one
CID 135852398
(2E,5S)-2-[(Z)-anthracen-9-ylmethylidenehydrazinylidene]-5-ethyl-1,3-thiazolidin-4-one
CID 135750886
2-[(2Z)-2-[[3-(carboxymethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135746163

Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-[(E)-[(5S)-5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] benzenesulfonate?
The IUPAC name of [3-[(Z)-[(E)-[(5S)-5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] benzenesulfonate (CID 135852385) is [3-[(Z)-[(E)-[(5S)-5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] benzenesulfonate.
What is the SMILES notation for [3-[(Z)-[(E)-[(5S)-5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] benzenesulfonate?
The canonical SMILES for [3-[(Z)-[(E)-[(5S)-5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] benzenesulfonate is CC[C@@H]1S/C(=N/N=C\c2cccc(OS(=O)(=O)c3ccccc3)c2)NC1=O.
What is the InChIKey of [3-[(Z)-[(E)-[(5S)-5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] benzenesulfonate?
The InChIKey is OPNABLWOAXDJQY-JJBLJPBOSA-N. The full InChI is InChI=1S/C18H17N3O4S2/c1-2-16-17(22)20-18(26-16)21-19-12-13-7-6-8-14(11-13)25-27(23,24)15-9-4-3-5-10-15/h3-12,16H,2H2,1H3,(H,20,21,22)/b19-12-/t16-/m0/s1.
What are the key properties of [3-[(Z)-[(E)-[(5S)-5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] benzenesulfonate?
[3-[(Z)-[(E)-[(5S)-5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] benzenesulfonate has a molecular weight of 403.49 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(Z)-[(E)-[(5S)-5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] benzenesulfonate is sourced from PubChem (CID 135852385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).