[1-[(Z)-[(E)-[(5S)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzenesulfonate

C22H19N3O5S2 — CID 135851771

IUPAC[1-[(Z)-[(E)-[(5S)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2ccc3ccccc3c2/C=N\N=C2/NC(=O)[C@H](C)S2)cc1
InChIInChI=1S/C22H19N3O5S2/c1-14-21(26)24-22(31-14)25-23-13-19-18-6-4-3-5-15(18)7-12-20(19)30-32(27,28)17-10-8-16(29-2)9-11-17/h3-14H,1-2H3,(H,24,25,26)/b23-13-/t14-/m0/s1
InChIKeyNDXIMVGZUPERNZ-LTOJSDLTSA-N
MW469.54 g/mol
LogP3.56
Rot. Bonds6

About [1-[(Z)-[(E)-[(5S)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzenesulfonate

[1-[(Z)-[(E)-[(5S)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzenesulfonate (PubChem CID 135851771) has the molecular formula C22H19N3O5S2 and a molecular weight of 469.54 g/mol. Its IUPAC name is [1-[(Z)-[(E)-[(5S)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzenesulfonate.

Molecular Properties

Compound Name[1-[(Z)-[(E)-[(5S)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzenesulfonate
PubChem CID135851771
Molecular FormulaC22H19N3O5S2
Molecular Weight469.54 g/mol
Exact Mass469.08
IUPAC Name[1-[(Z)-[(E)-[(5S)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2ccc3ccccc3c2/C=N\N=C2/NC(=O)[C@H](C)S2)cc1
InChIInChI=1S/C22H19N3O5S2/c1-14-21(26)24-22(31-14)25-23-13-19-18-6-4-3-5-15(18)7-12-20(19)30-32(27,28)17-10-8-16(29-2)9-11-17/h3-14H,1-2H3,(H,24,25,26)/b23-13-/t14-/m0/s1
InChIKeyNDXIMVGZUPERNZ-LTOJSDLTSA-N
XLogP3.56
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 [1-[(Z)-[(E)-[(5S)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-methyl-2-[(E)-[(Z)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-methoxybenzenesulfonate
CID 135588499
[4-methyl-2-[[[(5S)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 4-methoxybenzenesulfonate
CID 137231438
2-[(2Z,5R)-2-[(Z)-[2-(4-methylphenyl)sulfonyloxynaphthalen-1-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136845386
[1-[(E)-[(E)-(4-oxo-5-propan-2-yl-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]naphthalen-2-yl] 3-chloro-4-methylbenzenesulfonate
CID 135437581
[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,5S)-2-[(E)-(2,5-dimethoxyphenyl)methylidenehydrazinylidene]-5-methyl-1,3-thiazolidin-4-one
CID 135906029
[2-methyl-6-[[(E)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzenesulfonate
CID 135621657
2-[2-[[3-ethoxy-4-(4-methoxyphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135494903
2-[(2Z,5R)-2-[(Z)-[3-ethoxy-4-(4-methoxyphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135884927
[3-[[(Z)-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 135711081
(5R)-2-[(Z)-(2-methoxyphenyl)methylidenehydrazinylidene]-5-methyl-1,3-thiazolidin-4-one
CID 136747843

Frequently Asked Questions

What is the IUPAC name of [1-[(Z)-[(E)-[(5S)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzenesulfonate?
The IUPAC name of [1-[(Z)-[(E)-[(5S)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzenesulfonate (CID 135851771) is [1-[(Z)-[(E)-[(5S)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzenesulfonate.
What is the SMILES notation for [1-[(Z)-[(E)-[(5S)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzenesulfonate?
The canonical SMILES for [1-[(Z)-[(E)-[(5S)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzenesulfonate is COc1ccc(S(=O)(=O)Oc2ccc3ccccc3c2/C=N\N=C2/NC(=O)[C@H](C)S2)cc1.
What is the InChIKey of [1-[(Z)-[(E)-[(5S)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzenesulfonate?
The InChIKey is NDXIMVGZUPERNZ-LTOJSDLTSA-N. The full InChI is InChI=1S/C22H19N3O5S2/c1-14-21(26)24-22(31-14)25-23-13-19-18-6-4-3-5-15(18)7-12-20(19)30-32(27,28)17-10-8-16(29-2)9-11-17/h3-14H,1-2H3,(H,24,25,26)/b23-13-/t14-/m0/s1.
What are the key properties of [1-[(Z)-[(E)-[(5S)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzenesulfonate?
[1-[(Z)-[(E)-[(5S)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzenesulfonate has a molecular weight of 469.54 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(Z)-[(E)-[(5S)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzenesulfonate is sourced from PubChem (CID 135851771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).