2-[(2Z)-2-[(E)-[4-(4-methylphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C19H17N3O6S2 — CID 135433279

IUPAC2-[(2Z)-2-[(E)-[4-(4-methylphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCc1ccc(S(=O)(=O)Oc2ccc(/C=N/N=C3/NC(=O)C(CC(=O)O)S3)cc2)cc1
InChIInChI=1S/C19H17N3O6S2/c1-12-2-8-15(9-3-12)30(26,27)28-14-6-4-13(5-7-14)11-20-22-19-21-18(25)16(29-19)10-17(23)24/h2-9,11,16H,10H2,1H3,(H,23,24)(H,21,22,25)/b20-11+
InChIKeyLGDWOCJCCPBIOK-RGVLZGJSSA-N
MW447.49 g/mol
LogP2.16
Rot. Bonds7

About 2-[(2Z)-2-[(E)-[4-(4-methylphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[(2Z)-2-[(E)-[4-(4-methylphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 135433279) has the molecular formula C19H17N3O6S2 and a molecular weight of 447.49 g/mol. Its IUPAC name is 2-[(2Z)-2-[(E)-[4-(4-methylphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(2Z)-2-[(E)-[4-(4-methylphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID135433279
Molecular FormulaC19H17N3O6S2
Molecular Weight447.49 g/mol
Exact Mass447.06
IUPAC Name2-[(2Z)-2-[(E)-[4-(4-methylphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCc1ccc(S(=O)(=O)Oc2ccc(/C=N/N=C3/NC(=O)C(CC(=O)O)S3)cc2)cc1
InChIInChI=1S/C19H17N3O6S2/c1-12-2-8-15(9-3-12)30(26,27)28-14-6-4-13(5-7-14)11-20-22-19-21-18(25)16(29-19)10-17(23)24/h2-9,11,16H,10H2,1H3,(H,23,24)(H,21,22,25)/b20-11+
InChIKeyLGDWOCJCCPBIOK-RGVLZGJSSA-N
XLogP2.16
TPSA134.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 52.16
H-Bond Donors ≤ 52
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'}

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Related Compounds

{2-[(3-Ethoxy-4-{[(4-methylphenyl)sulfonyl]oxy}benzylidene)hydrazono]-4-oxo-1,3-thiazolidin-5-yl}acetic acid
CID 135433283
2-[(2Z)-2-[(E)-[2-(4-methylphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135433336
2-[(2Z)-2-[(E)-[3-(4-methoxyphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135433340
4-Methyl-2-[2-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)carbohydrazonoyl]phenyl benzenesulfonate
CID 135437738
4-{(E)-[2-(4-oxo-4,5-dihydro-1,3-thiazol-2-yl)hydrazinylidene]methyl}phenyl benzenesulfonate
CID 135510245
[4-[(E)-[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 135506066
2-[(2Z)-2-[(Z)-[2-(4-methylphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 137007032
[2-({4-Methoxy-3-[(phenylsulfonyl)oxy]benzylidene}hydrazono)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135433278
4-Methyl-2-[2-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)carbohydrazonoyl]phenyl 4-methylbenzenesulfonate
CID 135437739
4-{[(4-Oxothiazolidin-2-ylidene)hydrazono]methyl}phenyl 4-fluorobenzenesulfonate
CID 168434011
4-{[(4-Oxothiazolidin-2-ylidene)hydrazono]methyl}phenyl 4-methylbenzenesulfonate
CID 135465004
[4-[(E)-[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] benzenesulfonate
CID 172920529

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[(E)-[4-(4-methylphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(2Z)-2-[(E)-[4-(4-methylphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 135433279) is 2-[(2Z)-2-[(E)-[4-(4-methylphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(2Z)-2-[(E)-[4-(4-methylphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(2Z)-2-[(E)-[4-(4-methylphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/N=C3/NC(=O)C(CC(=O)O)S3)cc2)cc1.
What is the InChIKey of 2-[(2Z)-2-[(E)-[4-(4-methylphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is LGDWOCJCCPBIOK-RGVLZGJSSA-N. The full InChI is InChI=1S/C19H17N3O6S2/c1-12-2-8-15(9-3-12)30(26,27)28-14-6-4-13(5-7-14)11-20-22-19-21-18(25)16(29-19)10-17(23)24/h2-9,11,16H,10H2,1H3,(H,23,24)(H,21,22,25)/b20-11+.
What are the key properties of 2-[(2Z)-2-[(E)-[4-(4-methylphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[(2Z)-2-[(E)-[4-(4-methylphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 447.49 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[(E)-[4-(4-methylphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 135433279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).