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

C18H17N3O4S2 — CID 135437738

IUPAC[4-methyl-2-[(E)-[(E)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzenesulfonate
SMILESCc1ccc(OS(=O)(=O)c2ccccc2)c(/C=N/N=C2\NC(=O)C(C)S2)c1
InChIInChI=1S/C18H17N3O4S2/c1-12-8-9-16(25-27(23,24)15-6-4-3-5-7-15)14(10-12)11-19-21-18-20-17(22)13(2)26-18/h3-11,13H,1-2H3,(H,20,21,22)/b19-11+
InChIKeySIMURZMYWZAWSJ-YBFXNURJSA-N
MW403.49 g/mol
LogP2.70
Rot. Bonds5

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

[4-methyl-2-[(E)-[(E)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzenesulfonate (PubChem CID 135437738) has the molecular formula C18H17N3O4S2 and a molecular weight of 403.49 g/mol. Its IUPAC name is [4-methyl-2-[(E)-[(E)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-methyl-2-[(E)-[(E)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzenesulfonate
PubChem CID135437738
Molecular FormulaC18H17N3O4S2
Molecular Weight403.49 g/mol
Exact Mass403.07
IUPAC Name[4-methyl-2-[(E)-[(E)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzenesulfonate
SMILESCc1ccc(OS(=O)(=O)c2ccccc2)c(/C=N/N=C2\NC(=O)C(C)S2)c1
InChIInChI=1S/C18H17N3O4S2/c1-12-8-9-16(25-27(23,24)15-6-4-3-5-7-15)14(10-12)11-19-21-18-20-17(22)13(2)26-18/h3-11,13H,1-2H3,(H,20,21,22)/b19-11+
InChIKeySIMURZMYWZAWSJ-YBFXNURJSA-N
XLogP2.70
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.70
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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Frequently Asked Questions

What is the IUPAC name of [4-methyl-2-[(E)-[(E)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzenesulfonate?
The IUPAC name of [4-methyl-2-[(E)-[(E)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzenesulfonate (CID 135437738) is [4-methyl-2-[(E)-[(E)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzenesulfonate.
What is the SMILES notation for [4-methyl-2-[(E)-[(E)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzenesulfonate?
The canonical SMILES for [4-methyl-2-[(E)-[(E)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzenesulfonate is Cc1ccc(OS(=O)(=O)c2ccccc2)c(/C=N/N=C2\NC(=O)C(C)S2)c1.
What is the InChIKey of [4-methyl-2-[(E)-[(E)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzenesulfonate?
The InChIKey is SIMURZMYWZAWSJ-YBFXNURJSA-N. The full InChI is InChI=1S/C18H17N3O4S2/c1-12-8-9-16(25-27(23,24)15-6-4-3-5-7-15)14(10-12)11-19-21-18-20-17(22)13(2)26-18/h3-11,13H,1-2H3,(H,20,21,22)/b19-11+.
What are the key properties of [4-methyl-2-[(E)-[(E)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzenesulfonate?
[4-methyl-2-[(E)-[(E)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzenesulfonate has a molecular weight of 403.49 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-2-[(E)-[(E)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzenesulfonate is sourced from PubChem (CID 135437738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).