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

C22H19N5O3S — CID 136504273

IUPAC2-[(2Z)-2-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2/C=N\N=C2\NC(=O)C(CC(=O)O)S2)cc1
InChIInChI=1S/C22H19N5O3S/c1-14-7-9-15(10-8-14)20-16(13-27(26-20)17-5-3-2-4-6-17)12-23-25-22-24-21(30)18(31-22)11-19(28)29/h2-10,12-13,18H,11H2,1H3,(H,28,29)(H,24,25,30)/b23-12-
InChIKeyZPZGTXHASURPCI-FMCGGJTJSA-N
MW433.49 g/mol
LogP3.24
Rot. Bonds6

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

2-[(2Z)-2-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 136504273) has the molecular formula C22H19N5O3S and a molecular weight of 433.49 g/mol. Its IUPAC name is 2-[(2Z)-2-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(2Z)-2-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID136504273
Molecular FormulaC22H19N5O3S
Molecular Weight433.49 g/mol
Exact Mass433.12
IUPAC Name2-[(2Z)-2-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2/C=N\N=C2\NC(=O)C(CC(=O)O)S2)cc1
InChIInChI=1S/C22H19N5O3S/c1-14-7-9-15(10-8-14)20-16(13-27(26-20)17-5-3-2-4-6-17)12-23-25-22-24-21(30)18(31-22)11-19(28)29/h2-10,12-13,18H,11H2,1H3,(H,28,29)(H,24,25,30)/b23-12-
InChIKeyZPZGTXHASURPCI-FMCGGJTJSA-N
XLogP3.24
TPSA108.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 53.24
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(2Z)-2-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 136504273) is 2-[(2Z)-2-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(2Z)-2-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(2Z)-2-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N\N=C2\NC(=O)C(CC(=O)O)S2)cc1.
What is the InChIKey of 2-[(2Z)-2-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is ZPZGTXHASURPCI-FMCGGJTJSA-N. The full InChI is InChI=1S/C22H19N5O3S/c1-14-7-9-15(10-8-14)20-16(13-27(26-20)17-5-3-2-4-6-17)12-23-25-22-24-21(30)18(31-22)11-19(28)29/h2-10,12-13,18H,11H2,1H3,(H,28,29)(H,24,25,30)/b23-12-.
What are the key properties of 2-[(2Z)-2-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[(2Z)-2-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 433.49 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 136504273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).