[2-methyl-6-[[(E)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzenesulfonate

C18H17N3O4S2 — CID 135621657

IUPAC[2-methyl-6-[[(E)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzenesulfonate
SMILESCc1cccc(C=N/N=C2\NC(=O)C(C)S2)c1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H17N3O4S2/c1-12-7-6-8-14(11-19-21-18-20-17(22)13(2)26-18)16(12)25-27(23,24)15-9-4-3-5-10-15/h3-11,13H,1-2H3,(H,20,21,22)
InChIKeySFBBUJXCPVTTEL-UHFFFAOYSA-N
MW403.49 g/mol
LogP2.70
Rot. Bonds5

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

[2-methyl-6-[[(E)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzenesulfonate (PubChem CID 135621657) has the molecular formula C18H17N3O4S2 and a molecular weight of 403.49 g/mol. Its IUPAC name is [2-methyl-6-[[(E)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[2-methyl-6-[[(E)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzenesulfonate
PubChem CID135621657
Molecular FormulaC18H17N3O4S2
Molecular Weight403.49 g/mol
Exact Mass403.07
IUPAC Name[2-methyl-6-[[(E)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzenesulfonate
SMILESCc1cccc(C=N/N=C2\NC(=O)C(C)S2)c1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H17N3O4S2/c1-12-7-6-8-14(11-19-21-18-20-17(22)13(2)26-18)16(12)25-27(23,24)15-9-4-3-5-10-15/h3-11,13H,1-2H3,(H,20,21,22)
InChIKeySFBBUJXCPVTTEL-UHFFFAOYSA-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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Related Compounds

[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)-[(E)-[(5S)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 4-tert-butylbenzenesulfonate
CID 135911911
[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)-[(Z)-(5-decyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-6-methylphenyl] 4-chlorobenzenesulfonate
CID 135576488
(2Z)-2-[(E)-(2-fluorophenyl)methylidenehydrazinylidene]-5-methyl-1,3-thiazolidin-4-one
CID 135426041
(5R)-2-[(Z)-(2-methoxyphenyl)methylidenehydrazinylidene]-5-methyl-1,3-thiazolidin-4-one
CID 136747843
(2Z,5S)-2-[(E)-(2-chlorophenyl)methylidenehydrazinylidene]-5-methyl-1,3-thiazolidin-4-one
CID 136822476
[2-[(E)-[(E)-(5,5-dimethyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-6-methylphenyl] 4-tert-butylbenzenesulfonate
CID 135576377

Frequently Asked Questions

What is the IUPAC name of [2-methyl-6-[[(E)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzenesulfonate?
The IUPAC name of [2-methyl-6-[[(E)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzenesulfonate (CID 135621657) is [2-methyl-6-[[(E)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzenesulfonate.
What is the SMILES notation for [2-methyl-6-[[(E)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzenesulfonate?
The canonical SMILES for [2-methyl-6-[[(E)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzenesulfonate is Cc1cccc(C=N/N=C2\NC(=O)C(C)S2)c1OS(=O)(=O)c1ccccc1.
What is the InChIKey of [2-methyl-6-[[(E)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzenesulfonate?
The InChIKey is SFBBUJXCPVTTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S2/c1-12-7-6-8-14(11-19-21-18-20-17(22)13(2)26-18)16(12)25-27(23,24)15-9-4-3-5-10-15/h3-11,13H,1-2H3,(H,20,21,22).
What are the key properties of [2-methyl-6-[[(E)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzenesulfonate?
[2-methyl-6-[[(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 [2-methyl-6-[[(E)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzenesulfonate is sourced from PubChem (CID 135621657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).