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

C19H17N3O6S2 — CID 137007032

IUPAC2-[(2Z)-2-[(Z)-[2-(4-methylphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCc1ccc(S(=O)(=O)Oc2ccccc2/C=N\N=C2\NC(=O)C(CC(=O)O)S2)cc1
InChIInChI=1S/C19H17N3O6S2/c1-12-6-8-14(9-7-12)30(26,27)28-15-5-3-2-4-13(15)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-
InChIKeyNGAGBHFZPWTACI-JAIQZWGSSA-N
MW447.49 g/mol
LogP2.16
Rot. Bonds7

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

2-[(2Z)-2-[(Z)-[2-(4-methylphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 137007032) has the molecular formula C19H17N3O6S2 and a molecular weight of 447.49 g/mol. Its IUPAC name is 2-[(2Z)-2-[(Z)-[2-(4-methylphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(2Z)-2-[(Z)-[2-(4-methylphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID137007032
Molecular FormulaC19H17N3O6S2
Molecular Weight447.49 g/mol
Exact Mass447.06
IUPAC Name2-[(2Z)-2-[(Z)-[2-(4-methylphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCc1ccc(S(=O)(=O)Oc2ccccc2/C=N\N=C2\NC(=O)C(CC(=O)O)S2)cc1
InChIInChI=1S/C19H17N3O6S2/c1-12-6-8-14(9-7-12)30(26,27)28-15-5-3-2-4-13(15)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-
InChIKeyNGAGBHFZPWTACI-JAIQZWGSSA-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

{(2E)-2-[(2E)-(2-hydroxybenzylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl}acetic acid
CID 135648557
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
2-((Z)-2-((E)-(2-hydroxybenzylidene)hydrazono)-4-oxothiazolidin-5-yl)acetic acid
CID 135602779
[4-[(E)-[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 135506066
[2-({4-Methoxy-3-[(phenylsulfonyl)oxy]benzylidene}hydrazono)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135433278
2-[2-(4-Oxo-4,5-dihydro-1,3-thiazol-2-yl)carbohydrazonoyl]phenyl benzenesulfonate
CID 135401439
{2-[(4-{[(4-Methylphenyl)sulfonyl]oxy}benzylidene)hydrazono]-4-oxo-1,3-thiazolidin-5-yl}acetic acid
CID 135433279
4-Methyl-2-[2-(5-methyl-4-oxo-1,3-thiazolidin-2-ylidene)carbohydrazonoyl]phenyl 4-methylbenzenesulfonate
CID 135437739
2-[(2Z)-2-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazin-1-ylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 166606372
4-{[(4-Oxothiazolidin-2-ylidene)hydrazono]methyl}phenyl 4-methylbenzenesulfonate
CID 135465004

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[(Z)-[2-(4-methylphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(2Z)-2-[(Z)-[2-(4-methylphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 137007032) is 2-[(2Z)-2-[(Z)-[2-(4-methylphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(2Z)-2-[(Z)-[2-(4-methylphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(2Z)-2-[(Z)-[2-(4-methylphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is Cc1ccc(S(=O)(=O)Oc2ccccc2/C=N\N=C2\NC(=O)C(CC(=O)O)S2)cc1.
What is the InChIKey of 2-[(2Z)-2-[(Z)-[2-(4-methylphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is NGAGBHFZPWTACI-JAIQZWGSSA-N. The full InChI is InChI=1S/C19H17N3O6S2/c1-12-6-8-14(9-7-12)30(26,27)28-15-5-3-2-4-13(15)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-[(Z)-[2-(4-methylphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[(2Z)-2-[(Z)-[2-(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-[(Z)-[2-(4-methylphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 137007032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).