[2-methyl-6-[(Z)-[(E)-[(5S)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 4-tert-butylbenzenesulfonate

C22H25N3O4S2 — CID 135911911

IUPAC[2-methyl-6-[(Z)-[(E)-[(5S)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 4-tert-butylbenzenesulfonate
SMILESCc1cccc(/C=N\N=C2/NC(=O)[C@H](C)S2)c1OS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H25N3O4S2/c1-14-7-6-8-16(13-23-25-21-24-20(26)15(2)30-21)19(14)29-31(27,28)18-11-9-17(10-12-18)22(3,4)5/h6-13,15H,1-5H3,(H,24,25,26)/b23-13-/t15-/m0/s1
InChIKeyYDSMSQRYOIPCNN-VRHSPDTKSA-N
MW459.59 g/mol
LogP4.00
Rot. Bonds5

About [2-methyl-6-[(Z)-[(E)-[(5S)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 4-tert-butylbenzenesulfonate

[2-methyl-6-[(Z)-[(E)-[(5S)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 4-tert-butylbenzenesulfonate (PubChem CID 135911911) has the molecular formula C22H25N3O4S2 and a molecular weight of 459.59 g/mol. Its IUPAC name is [2-methyl-6-[(Z)-[(E)-[(5S)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 4-tert-butylbenzenesulfonate.

Molecular Properties

Compound Name[2-methyl-6-[(Z)-[(E)-[(5S)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 4-tert-butylbenzenesulfonate
PubChem CID135911911
Molecular FormulaC22H25N3O4S2
Molecular Weight459.59 g/mol
Exact Mass459.13
IUPAC Name[2-methyl-6-[(Z)-[(E)-[(5S)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 4-tert-butylbenzenesulfonate
SMILESCc1cccc(/C=N\N=C2/NC(=O)[C@H](C)S2)c1OS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H25N3O4S2/c1-14-7-6-8-16(13-23-25-21-24-20(26)15(2)30-21)19(14)29-31(27,28)18-11-9-17(10-12-18)22(3,4)5/h6-13,15H,1-5H3,(H,24,25,26)/b23-13-/t15-/m0/s1
InChIKeyYDSMSQRYOIPCNN-VRHSPDTKSA-N
XLogP4.00
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.00
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

[2-methyl-6-[[(E)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzenesulfonate
CID 135621657
[2-methyl-6-[(Z)-[(Z)-[(5R)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 4-iodobenzenesulfonate
CID 136911787
[2-methyl-6-[[(Z)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-propan-2-ylbenzenesulfonate
CID 135877876
[2-methyl-6-[[(E)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-ethoxybenzenesulfonate
CID 135700410
[2-methyl-6-[[(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-ethoxybenzenesulfonate
CID 135537956
[2-methyl-6-[[(E)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzenesulfonate
CID 135794707
[2-methyl-6-[(Z)-[(E)-[(5S)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,4,6-trimethylbenzenesulfonate
CID 135951009
[2-[(E)-[(E)-(5,5-dimethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-6-methylphenyl] 4-tert-butylbenzenesulfonate
CID 135576377
[2-[(E)-[(Z)-(5-decyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-6-methylphenyl] 4-chlorobenzenesulfonate
CID 135576488
[4-methyl-2-[(E)-[(Z)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-methoxybenzenesulfonate
CID 135588499
[4-methyl-2-[[[(5S)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 4-methoxybenzenesulfonate
CID 137231438
[3-[[(Z)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 135711081

Frequently Asked Questions

What is the IUPAC name of [2-methyl-6-[(Z)-[(E)-[(5S)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 4-tert-butylbenzenesulfonate?
The IUPAC name of [2-methyl-6-[(Z)-[(E)-[(5S)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 4-tert-butylbenzenesulfonate (CID 135911911) is [2-methyl-6-[(Z)-[(E)-[(5S)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 4-tert-butylbenzenesulfonate.
What is the SMILES notation for [2-methyl-6-[(Z)-[(E)-[(5S)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 4-tert-butylbenzenesulfonate?
The canonical SMILES for [2-methyl-6-[(Z)-[(E)-[(5S)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 4-tert-butylbenzenesulfonate is Cc1cccc(/C=N\N=C2/NC(=O)[C@H](C)S2)c1OS(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [2-methyl-6-[(Z)-[(E)-[(5S)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 4-tert-butylbenzenesulfonate?
The InChIKey is YDSMSQRYOIPCNN-VRHSPDTKSA-N. The full InChI is InChI=1S/C22H25N3O4S2/c1-14-7-6-8-16(13-23-25-21-24-20(26)15(2)30-21)19(14)29-31(27,28)18-11-9-17(10-12-18)22(3,4)5/h6-13,15H,1-5H3,(H,24,25,26)/b23-13-/t15-/m0/s1.
What are the key properties of [2-methyl-6-[(Z)-[(E)-[(5S)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 4-tert-butylbenzenesulfonate?
[2-methyl-6-[(Z)-[(E)-[(5S)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 4-tert-butylbenzenesulfonate has a molecular weight of 459.59 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-6-[(Z)-[(E)-[(5S)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 4-tert-butylbenzenesulfonate is sourced from PubChem (CID 135911911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).