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

C19H19N3O4S2 — CID 135437739

IUPAC[4-methyl-2-[(E)-[(E)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C)cc2/C=N/N=C2\NC(=O)C(C)S2)cc1
InChIInChI=1S/C19H19N3O4S2/c1-12-4-7-16(8-5-12)28(24,25)26-17-9-6-13(2)10-15(17)11-20-22-19-21-18(23)14(3)27-19/h4-11,14H,1-3H3,(H,21,22,23)/b20-11+
InChIKeyYRWAATZIKVZRTG-RGVLZGJSSA-N
MW417.51 g/mol
LogP3.01
Rot. Bonds5

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

[4-methyl-2-[(E)-[(E)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 135437739) has the molecular formula C19H19N3O4S2 and a molecular weight of 417.51 g/mol. Its IUPAC name is [4-methyl-2-[(E)-[(E)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-methyl-2-[(E)-[(E)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
PubChem CID135437739
Molecular FormulaC19H19N3O4S2
Molecular Weight417.51 g/mol
Exact Mass417.08
IUPAC Name[4-methyl-2-[(E)-[(E)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C)cc2/C=N/N=C2\NC(=O)C(C)S2)cc1
InChIInChI=1S/C19H19N3O4S2/c1-12-4-7-16(8-5-12)28(24,25)26-17-9-6-13(2)10-15(17)11-20-22-19-21-18(23)14(3)27-19/h4-11,14H,1-3H3,(H,21,22,23)/b20-11+
InChIKeyYRWAATZIKVZRTG-RGVLZGJSSA-N
XLogP3.01
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.01
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] 4-methylbenzenesulfonate?
The IUPAC name of [4-methyl-2-[(E)-[(E)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate (CID 135437739) is [4-methyl-2-[(E)-[(E)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-methyl-2-[(E)-[(E)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-methyl-2-[(E)-[(E)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(C)cc2/C=N/N=C2\NC(=O)C(C)S2)cc1.
What is the InChIKey of [4-methyl-2-[(E)-[(E)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is YRWAATZIKVZRTG-RGVLZGJSSA-N. The full InChI is InChI=1S/C19H19N3O4S2/c1-12-4-7-16(8-5-12)28(24,25)26-17-9-6-13(2)10-15(17)11-20-22-19-21-18(23)14(3)27-19/h4-11,14H,1-3H3,(H,21,22,23)/b20-11+.
What are the key properties of [4-methyl-2-[(E)-[(E)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate?
[4-methyl-2-[(E)-[(E)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 417.51 g/mol, XLogP of 3.01, 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] 4-methylbenzenesulfonate is sourced from PubChem (CID 135437739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).