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

C19H19N3O4S2 — CID 135893361

IUPAC[3-[(Z)-[(Z)-[(5S)-4-oxo-5-propyl-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] benzenesulfonate
SMILESCCC[C@@H]1S/C(=N\N=C/c2cccc(OS(=O)(=O)c3ccccc3)c2)NC1=O
InChIInChI=1S/C19H19N3O4S2/c1-2-7-17-18(23)21-19(27-17)22-20-13-14-8-6-9-15(12-14)26-28(24,25)16-10-4-3-5-11-16/h3-6,8-13,17H,2,7H2,1H3,(H,21,22,23)/b20-13-/t17-/m0/s1
InChIKeyJWLGUMOAQBPQKA-IZQLPPHKSA-N
MW417.51 g/mol
LogP3.18
Rot. Bonds7

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

[3-[(Z)-[(Z)-[(5S)-4-oxo-5-propyl-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] benzenesulfonate (PubChem CID 135893361) has the molecular formula C19H19N3O4S2 and a molecular weight of 417.51 g/mol. Its IUPAC name is [3-[(Z)-[(Z)-[(5S)-4-oxo-5-propyl-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[3-[(Z)-[(Z)-[(5S)-4-oxo-5-propyl-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] benzenesulfonate
PubChem CID135893361
Molecular FormulaC19H19N3O4S2
Molecular Weight417.51 g/mol
Exact Mass417.08
IUPAC Name[3-[(Z)-[(Z)-[(5S)-4-oxo-5-propyl-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] benzenesulfonate
SMILESCCC[C@@H]1S/C(=N\N=C/c2cccc(OS(=O)(=O)c3ccccc3)c2)NC1=O
InChIInChI=1S/C19H19N3O4S2/c1-2-7-17-18(23)21-19(27-17)22-20-13-14-8-6-9-15(12-14)26-28(24,25)16-10-4-3-5-11-16/h3-6,8-13,17H,2,7H2,1H3,(H,21,22,23)/b20-13-/t17-/m0/s1
InChIKeyJWLGUMOAQBPQKA-IZQLPPHKSA-N
XLogP3.18
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.18
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-[[(E)-(5-decyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-tert-butylbenzenesulfonate
CID 135848281
[3-[[(E)-(4-oxo-5-propan-2-yl-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzenesulfonate
CID 146027617
[3-[(Z)-[(Z)-[(5S)-5-hexadecyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 136911824
[3-[[(Z)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 135711081
[3-[(Z)-[(Z)-[(5R)-5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,5-dibromobenzenesulfonate
CID 136911778
[4-[(Z)-[(Z)-[(5R)-5-decyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 136911566
[2-[(Z)-[(E)-[(5S)-4-oxo-5-propyl-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzenesulfonate
CID 135851770
[2-[[[(5S)-4-oxo-5-propyl-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzenesulfonate
CID 137231591
[2-[[(4-oxo-5-propyl-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzenesulfonate
CID 135514937
2-[4-oxo-2-[(3-pentoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 168620491
(2E,5S)-2-[(Z)-anthracen-9-ylmethylidenehydrazinylidene]-5-propyl-1,3-thiazolidin-4-one
CID 135852394

Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-[(Z)-[(5S)-4-oxo-5-propyl-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] benzenesulfonate?
The IUPAC name of [3-[(Z)-[(Z)-[(5S)-4-oxo-5-propyl-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] benzenesulfonate (CID 135893361) is [3-[(Z)-[(Z)-[(5S)-4-oxo-5-propyl-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] benzenesulfonate.
What is the SMILES notation for [3-[(Z)-[(Z)-[(5S)-4-oxo-5-propyl-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] benzenesulfonate?
The canonical SMILES for [3-[(Z)-[(Z)-[(5S)-4-oxo-5-propyl-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] benzenesulfonate is CCC[C@@H]1S/C(=N\N=C/c2cccc(OS(=O)(=O)c3ccccc3)c2)NC1=O.
What is the InChIKey of [3-[(Z)-[(Z)-[(5S)-4-oxo-5-propyl-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] benzenesulfonate?
The InChIKey is JWLGUMOAQBPQKA-IZQLPPHKSA-N. The full InChI is InChI=1S/C19H19N3O4S2/c1-2-7-17-18(23)21-19(27-17)22-20-13-14-8-6-9-15(12-14)26-28(24,25)16-10-4-3-5-11-16/h3-6,8-13,17H,2,7H2,1H3,(H,21,22,23)/b20-13-/t17-/m0/s1.
What are the key properties of [3-[(Z)-[(Z)-[(5S)-4-oxo-5-propyl-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] benzenesulfonate?
[3-[(Z)-[(Z)-[(5S)-4-oxo-5-propyl-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] benzenesulfonate has a molecular weight of 417.51 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(Z)-[(Z)-[(5S)-4-oxo-5-propyl-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] benzenesulfonate is sourced from PubChem (CID 135893361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).