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

C20H21N3O4S2 — CID 135424192

IUPAC[3-[[(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)Oc2cccc(C=NN=C3NC(=O)C(C)S3)c2)c(C)c1
InChIInChI=1S/C20H21N3O4S2/c1-12-8-13(2)18(14(3)9-12)29(25,26)27-17-7-5-6-16(10-17)11-21-23-20-22-19(24)15(4)28-20/h5-11,15H,1-4H3,(H,22,23,24)
InChIKeyMWERDOWSXJTQBN-UHFFFAOYSA-N
MW431.54 g/mol
LogP3.32
Rot. Bonds5

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

[3-[[(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2,4,6-trimethylbenzenesulfonate (PubChem CID 135424192) has the molecular formula C20H21N3O4S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is [3-[[(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2,4,6-trimethylbenzenesulfonate.

Molecular Properties

Compound Name[3-[[(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2,4,6-trimethylbenzenesulfonate
PubChem CID135424192
Molecular FormulaC20H21N3O4S2
Molecular Weight431.54 g/mol
Exact Mass431.10
IUPAC Name[3-[[(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)Oc2cccc(C=NN=C3NC(=O)C(C)S3)c2)c(C)c1
InChIInChI=1S/C20H21N3O4S2/c1-12-8-13(2)18(14(3)9-12)29(25,26)27-17-7-5-6-16(10-17)11-21-23-20-22-19(24)15(4)28-20/h5-11,15H,1-4H3,(H,22,23,24)
InChIKeyMWERDOWSXJTQBN-UHFFFAOYSA-N
XLogP3.32
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.32
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

[3-[(E)-[(Z)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2,4,6-trimethylbenzenesulfonate
CID 135576384
[3-[[(Z)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 135711081
[2-methyl-6-[(Z)-[(E)-[(5S)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,4,6-trimethylbenzenesulfonate
CID 135951009
[3-[[(E)-(4-oxo-5-propan-2-yl-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzenesulfonate
CID 146027617
[3-[(Z)-[(E)-[(5S)-5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] benzenesulfonate
CID 135852385
[3-[(Z)-[(Z)-[(5S)-5-hexadecyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 136911824
2-[(Z)-benzylidenehydrazinylidene]-5-methyl-1,3-thiazolidin-4-one
CID 136678200
2-[(E)-benzylidenehydrazinylidene]-5-methyl-1,3-thiazolidin-4-one
CID 137224715
(2E)-2-(benzylidenehydrazinylidene)-5-methyl-1,3-thiazolidin-4-one
CID 135872888
[3-[(Z)-[(Z)-[(5S)-4-oxo-5-propyl-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] benzenesulfonate
CID 135893361
(2Z,5S)-5-methyl-2-[(Z)-(4-methylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135852057
(2E)-5-methyl-2-[(4-methylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135925722

Frequently Asked Questions

What is the IUPAC name of [3-[[(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2,4,6-trimethylbenzenesulfonate?
The IUPAC name of [3-[[(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2,4,6-trimethylbenzenesulfonate (CID 135424192) is [3-[[(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2,4,6-trimethylbenzenesulfonate.
What is the SMILES notation for [3-[[(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2,4,6-trimethylbenzenesulfonate?
The canonical SMILES for [3-[[(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2,4,6-trimethylbenzenesulfonate is Cc1cc(C)c(S(=O)(=O)Oc2cccc(C=NN=C3NC(=O)C(C)S3)c2)c(C)c1.
What is the InChIKey of [3-[[(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2,4,6-trimethylbenzenesulfonate?
The InChIKey is MWERDOWSXJTQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S2/c1-12-8-13(2)18(14(3)9-12)29(25,26)27-17-7-5-6-16(10-17)11-21-23-20-22-19(24)15(4)28-20/h5-11,15H,1-4H3,(H,22,23,24).
What are the key properties of [3-[[(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2,4,6-trimethylbenzenesulfonate?
[3-[[(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2,4,6-trimethylbenzenesulfonate has a molecular weight of 431.54 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 2,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 135424192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).