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

C23H27N3O4S2 — CID 135576377

IUPAC[2-[(E)-[(E)-(5,5-dimethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-6-methylphenyl] 4-tert-butylbenzenesulfonate
SMILESCc1cccc(/C=N/N=C2\NC(=O)C(C)(C)S2)c1OS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H27N3O4S2/c1-15-8-7-9-16(14-24-26-21-25-20(27)23(5,6)31-21)19(15)30-32(28,29)18-12-10-17(11-13-18)22(2,3)4/h7-14H,1-6H3,(H,25,26,27)/b24-14+
InChIKeyVAOKLVUVSKXSLG-ZVHZXABRSA-N
MW473.62 g/mol
LogP4.39
Rot. Bonds5

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

[2-[(E)-[(E)-(5,5-dimethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-6-methylphenyl] 4-tert-butylbenzenesulfonate (PubChem CID 135576377) has the molecular formula C23H27N3O4S2 and a molecular weight of 473.62 g/mol. Its IUPAC name is [2-[(E)-[(E)-(5,5-dimethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-6-methylphenyl] 4-tert-butylbenzenesulfonate.

Molecular Properties

Compound Name[2-[(E)-[(E)-(5,5-dimethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-6-methylphenyl] 4-tert-butylbenzenesulfonate
PubChem CID135576377
Molecular FormulaC23H27N3O4S2
Molecular Weight473.62 g/mol
Exact Mass473.14
IUPAC Name[2-[(E)-[(E)-(5,5-dimethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-6-methylphenyl] 4-tert-butylbenzenesulfonate
SMILESCc1cccc(/C=N/N=C2\NC(=O)C(C)(C)S2)c1OS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H27N3O4S2/c1-15-8-7-9-16(14-24-26-21-25-20(27)23(5,6)31-21)19(15)30-32(28,29)18-12-10-17(11-13-18)22(2,3)4/h7-14H,1-6H3,(H,25,26,27)/b24-14+
InChIKeyVAOKLVUVSKXSLG-ZVHZXABRSA-N
XLogP4.39
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 54.39
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-[(Z)-[(E)-[(5S)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 4-tert-butylbenzenesulfonate
CID 135911911
[2-[(E)-[(E)-(5,5-dimethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 3-chloro-4-methylbenzenesulfonate
CID 135576490
[2-[(Z)-[(Z)-(5,5-dimethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 3-chloro-4-methylbenzenesulfonate
CID 135625976
[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-[(E)-[(Z)-(5-decyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-6-methylphenyl] 4-chlorobenzenesulfonate
CID 135576488
[2-methyl-6-[[(E)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzenesulfonate
CID 135794707
[2-[[(5,5-dimethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-4-methylphenyl] 4-acetamidobenzenesulfonate
CID 135407483
[4-[(Z)-[(Z)-(5,5-dimethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-propan-2-ylbenzenesulfonate
CID 171977237

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-[(E)-(5,5-dimethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-6-methylphenyl] 4-tert-butylbenzenesulfonate?
The IUPAC name of [2-[(E)-[(E)-(5,5-dimethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-6-methylphenyl] 4-tert-butylbenzenesulfonate (CID 135576377) is [2-[(E)-[(E)-(5,5-dimethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-6-methylphenyl] 4-tert-butylbenzenesulfonate.
What is the SMILES notation for [2-[(E)-[(E)-(5,5-dimethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-6-methylphenyl] 4-tert-butylbenzenesulfonate?
The canonical SMILES for [2-[(E)-[(E)-(5,5-dimethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-6-methylphenyl] 4-tert-butylbenzenesulfonate is Cc1cccc(/C=N/N=C2\NC(=O)C(C)(C)S2)c1OS(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [2-[(E)-[(E)-(5,5-dimethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-6-methylphenyl] 4-tert-butylbenzenesulfonate?
The InChIKey is VAOKLVUVSKXSLG-ZVHZXABRSA-N. The full InChI is InChI=1S/C23H27N3O4S2/c1-15-8-7-9-16(14-24-26-21-25-20(27)23(5,6)31-21)19(15)30-32(28,29)18-12-10-17(11-13-18)22(2,3)4/h7-14H,1-6H3,(H,25,26,27)/b24-14+.
What are the key properties of [2-[(E)-[(E)-(5,5-dimethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-6-methylphenyl] 4-tert-butylbenzenesulfonate?
[2-[(E)-[(E)-(5,5-dimethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-6-methylphenyl] 4-tert-butylbenzenesulfonate has a molecular weight of 473.62 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-[(E)-(5,5-dimethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-6-methylphenyl] 4-tert-butylbenzenesulfonate is sourced from PubChem (CID 135576377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).