[3-[[(E)-(5-decyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-tert-butylbenzenesulfonate

C30H41N3O4S2 — CID 135848281

IUPAC[3-[[(E)-(5-decyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-tert-butylbenzenesulfonate
SMILESCCCCCCCCCCC1S/C(=N/N=Cc2cccc(OS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2)NC1=O
InChIInChI=1S/C30H41N3O4S2/c1-5-6-7-8-9-10-11-12-16-27-28(34)32-29(38-27)33-31-22-23-14-13-15-25(21-23)37-39(35,36)26-19-17-24(18-20-26)30(2,3)4/h13-15,17-22,27H,5-12,16H2,1-4H3,(H,32,33,34)
InChIKeyAZWKIKCNAJRYEE-UHFFFAOYSA-N
MW571.81 g/mol
LogP7.20
Rot. Bonds14

About [3-[[(E)-(5-decyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-tert-butylbenzenesulfonate

[3-[[(E)-(5-decyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-tert-butylbenzenesulfonate (PubChem CID 135848281) has the molecular formula C30H41N3O4S2 and a molecular weight of 571.81 g/mol. Its IUPAC name is [3-[[(E)-(5-decyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-tert-butylbenzenesulfonate.

Molecular Properties

Compound Name[3-[[(E)-(5-decyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-tert-butylbenzenesulfonate
PubChem CID135848281
Molecular FormulaC30H41N3O4S2
Molecular Weight571.81 g/mol
Exact Mass571.25
IUPAC Name[3-[[(E)-(5-decyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-tert-butylbenzenesulfonate
SMILESCCCCCCCCCCC1S/C(=N/N=Cc2cccc(OS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2)NC1=O
InChIInChI=1S/C30H41N3O4S2/c1-5-6-7-8-9-10-11-12-16-27-28(34)32-29(38-27)33-31-22-23-14-13-15-25(21-23)37-39(35,36)26-19-17-24(18-20-26)30(2,3)4/h13-15,17-22,27H,5-12,16H2,1-4H3,(H,32,33,34)
InChIKeyAZWKIKCNAJRYEE-UHFFFAOYSA-N
XLogP7.20
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.81
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-5-hexadecyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 136911824
[3-[(Z)-[(Z)-[(5S)-4-oxo-5-propyl-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] benzenesulfonate
CID 135893361
[4-[(Z)-[(Z)-[(5R)-5-decyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 136911566
[3-[(Z)-[(E)-[(5S)-5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] benzenesulfonate
CID 135852385
[4-[(E)-[(E)-(5-decyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 171977260
[4-[(E)-[(E)-(5-heptyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 171977257
[3-[[(Z)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 135711081
[2-[[(5-decyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-4-methylphenyl] 4-methylbenzenesulfonate
CID 135521917
[2-[(E)-[(Z)-(5-decyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-6-methylphenyl] 4-chlorobenzenesulfonate
CID 135576488
[2-[(E)-[(E)-(5-heptyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-iodobenzenesulfonate
CID 171977250
[3-[(Z)-[(Z)-[(5R)-5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,5-dibromobenzenesulfonate
CID 136911778
(2E)-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-5-heptyl-1,3-thiazolidin-4-one
CID 135437549

Frequently Asked Questions

What is the IUPAC name of [3-[[(E)-(5-decyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-tert-butylbenzenesulfonate?
The IUPAC name of [3-[[(E)-(5-decyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-tert-butylbenzenesulfonate (CID 135848281) is [3-[[(E)-(5-decyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-tert-butylbenzenesulfonate.
What is the SMILES notation for [3-[[(E)-(5-decyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-tert-butylbenzenesulfonate?
The canonical SMILES for [3-[[(E)-(5-decyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-tert-butylbenzenesulfonate is CCCCCCCCCCC1S/C(=N/N=Cc2cccc(OS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2)NC1=O.
What is the InChIKey of [3-[[(E)-(5-decyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-tert-butylbenzenesulfonate?
The InChIKey is AZWKIKCNAJRYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O4S2/c1-5-6-7-8-9-10-11-12-16-27-28(34)32-29(38-27)33-31-22-23-14-13-15-25(21-23)37-39(35,36)26-19-17-24(18-20-26)30(2,3)4/h13-15,17-22,27H,5-12,16H2,1-4H3,(H,32,33,34).
What are the key properties of [3-[[(E)-(5-decyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-tert-butylbenzenesulfonate?
[3-[[(E)-(5-decyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-tert-butylbenzenesulfonate has a molecular weight of 571.81 g/mol, XLogP of 7.20, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(E)-(5-decyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-tert-butylbenzenesulfonate is sourced from PubChem (CID 135848281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).