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

C21H23N3O4S2 — CID 135951009

IUPAC[2-methyl-6-[(Z)-[(E)-[(5S)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)Oc2c(C)cccc2/C=N\N=C2/NC(=O)[C@H](C)S2)c(C)c1
InChIInChI=1S/C21H23N3O4S2/c1-12-9-14(3)19(15(4)10-12)30(26,27)28-18-13(2)7-6-8-17(18)11-22-24-21-23-20(25)16(5)29-21/h6-11,16H,1-5H3,(H,23,24,25)/b22-11-/t16-/m0/s1
InChIKeyLAOBZASXNHVEIP-VBHHZLGVSA-N
MW445.57 g/mol
LogP3.63
Rot. Bonds5

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

[2-methyl-6-[(Z)-[(E)-[(5S)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,4,6-trimethylbenzenesulfonate (PubChem CID 135951009) has the molecular formula C21H23N3O4S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is [2-methyl-6-[(Z)-[(E)-[(5S)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,4,6-trimethylbenzenesulfonate.

Molecular Properties

Compound Name[2-methyl-6-[(Z)-[(E)-[(5S)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,4,6-trimethylbenzenesulfonate
PubChem CID135951009
Molecular FormulaC21H23N3O4S2
Molecular Weight445.57 g/mol
Exact Mass445.11
IUPAC Name[2-methyl-6-[(Z)-[(E)-[(5S)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)Oc2c(C)cccc2/C=N\N=C2/NC(=O)[C@H](C)S2)c(C)c1
InChIInChI=1S/C21H23N3O4S2/c1-12-9-14(3)19(15(4)10-12)30(26,27)28-18-13(2)7-6-8-17(18)11-22-24-21-23-20(25)16(5)29-21/h6-11,16H,1-5H3,(H,23,24,25)/b22-11-/t16-/m0/s1
InChIKeyLAOBZASXNHVEIP-VBHHZLGVSA-N
XLogP3.63
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.63
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'}

Analyze [2-methyl-6-[(Z)-[(E)-[(5S)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,4,6-trimethylbenzenesulfonate with MolForge

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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-[[(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] 4-tert-butylbenzenesulfonate
CID 135911911
[3-[[(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2,4,6-trimethylbenzenesulfonate
CID 135424192
[3-[(E)-[(Z)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2,4,6-trimethylbenzenesulfonate
CID 135576384
[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
(2Z)-2-[(E)-(2-fluorophenyl)methylidenehydrazinylidene]-5-methyl-1,3-thiazolidin-4-one
CID 135426041
[2-[(E)-[(Z)-(5-decyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]-6-methylphenyl] 4-chlorobenzenesulfonate
CID 135576488
(5R)-2-[(Z)-(2-methoxyphenyl)methylidenehydrazinylidene]-5-methyl-1,3-thiazolidin-4-one
CID 136747843

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] 2,4,6-trimethylbenzenesulfonate?
The IUPAC name of [2-methyl-6-[(Z)-[(E)-[(5S)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,4,6-trimethylbenzenesulfonate (CID 135951009) is [2-methyl-6-[(Z)-[(E)-[(5S)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,4,6-trimethylbenzenesulfonate.
What is the SMILES notation for [2-methyl-6-[(Z)-[(E)-[(5S)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,4,6-trimethylbenzenesulfonate?
The canonical SMILES for [2-methyl-6-[(Z)-[(E)-[(5S)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,4,6-trimethylbenzenesulfonate is Cc1cc(C)c(S(=O)(=O)Oc2c(C)cccc2/C=N\N=C2/NC(=O)[C@H](C)S2)c(C)c1.
What is the InChIKey of [2-methyl-6-[(Z)-[(E)-[(5S)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,4,6-trimethylbenzenesulfonate?
The InChIKey is LAOBZASXNHVEIP-VBHHZLGVSA-N. The full InChI is InChI=1S/C21H23N3O4S2/c1-12-9-14(3)19(15(4)10-12)30(26,27)28-18-13(2)7-6-8-17(18)11-22-24-21-23-20(25)16(5)29-21/h6-11,16H,1-5H3,(H,23,24,25)/b22-11-/t16-/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] 2,4,6-trimethylbenzenesulfonate?
[2-methyl-6-[(Z)-[(E)-[(5S)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,4,6-trimethylbenzenesulfonate has a molecular weight of 445.57 g/mol, XLogP of 3.63, 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] 2,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 135951009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).