2-[(2Z)-2-[(E)-(1,3-diphenylpyrazol-4-yl)methylidenehydrazinylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-phenylacetamide

C30H26N6O2S — CID 18836445

IUPAC2-[(2Z)-2-[(E)-(1,3-diphenylpyrazol-4-yl)methylidenehydrazinylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-phenylacetamide
SMILESC=CCN1C(=O)C(CC(=O)Nc2ccccc2)S/C1=N\N=C\c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C30H26N6O2S/c1-2-18-35-29(38)26(19-27(37)32-24-14-8-4-9-15-24)39-30(35)33-31-20-23-21-36(25-16-10-5-11-17-25)34-28(23)22-12-6-3-7-13-22/h2-17,20-21,26H,1,18-19H2,(H,32,37)/b31-20+,33-30-
InChIKeyVXECYYUGHHFEHI-WZAYLBJFSA-N
MW534.65 g/mol
LogP5.39
Rot. Bonds9

About 2-[(2Z)-2-[(E)-(1,3-diphenylpyrazol-4-yl)methylidenehydrazinylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-phenylacetamide

2-[(2Z)-2-[(E)-(1,3-diphenylpyrazol-4-yl)methylidenehydrazinylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-phenylacetamide (PubChem CID 18836445) has the molecular formula C30H26N6O2S and a molecular weight of 534.65 g/mol. Its IUPAC name is 2-[(2Z)-2-[(E)-(1,3-diphenylpyrazol-4-yl)methylidenehydrazinylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[(2Z)-2-[(E)-(1,3-diphenylpyrazol-4-yl)methylidenehydrazinylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-phenylacetamide
PubChem CID18836445
Molecular FormulaC30H26N6O2S
Molecular Weight534.65 g/mol
Exact Mass534.18
IUPAC Name2-[(2Z)-2-[(E)-(1,3-diphenylpyrazol-4-yl)methylidenehydrazinylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-phenylacetamide
SMILESC=CCN1C(=O)C(CC(=O)Nc2ccccc2)S/C1=N\N=C\c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C30H26N6O2S/c1-2-18-35-29(38)26(19-27(37)32-24-14-8-4-9-15-24)39-30(35)33-31-20-23-21-36(25-16-10-5-11-17-25)34-28(23)22-12-6-3-7-13-22/h2-17,20-21,26H,1,18-19H2,(H,32,37)/b31-20+,33-30-
InChIKeyVXECYYUGHHFEHI-WZAYLBJFSA-N
XLogP5.39
TPSA91.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.65
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[(E)-(1,3-diphenylpyrazol-4-yl)methylidenehydrazinylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-phenylacetamide?
The IUPAC name of 2-[(2Z)-2-[(E)-(1,3-diphenylpyrazol-4-yl)methylidenehydrazinylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-phenylacetamide (CID 18836445) is 2-[(2Z)-2-[(E)-(1,3-diphenylpyrazol-4-yl)methylidenehydrazinylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[(2Z)-2-[(E)-(1,3-diphenylpyrazol-4-yl)methylidenehydrazinylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-phenylacetamide?
The canonical SMILES for 2-[(2Z)-2-[(E)-(1,3-diphenylpyrazol-4-yl)methylidenehydrazinylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-phenylacetamide is C=CCN1C(=O)C(CC(=O)Nc2ccccc2)S/C1=N\N=C\c1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of 2-[(2Z)-2-[(E)-(1,3-diphenylpyrazol-4-yl)methylidenehydrazinylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-phenylacetamide?
The InChIKey is VXECYYUGHHFEHI-WZAYLBJFSA-N. The full InChI is InChI=1S/C30H26N6O2S/c1-2-18-35-29(38)26(19-27(37)32-24-14-8-4-9-15-24)39-30(35)33-31-20-23-21-36(25-16-10-5-11-17-25)34-28(23)22-12-6-3-7-13-22/h2-17,20-21,26H,1,18-19H2,(H,32,37)/b31-20+,33-30-.
What are the key properties of 2-[(2Z)-2-[(E)-(1,3-diphenylpyrazol-4-yl)methylidenehydrazinylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-phenylacetamide?
2-[(2Z)-2-[(E)-(1,3-diphenylpyrazol-4-yl)methylidenehydrazinylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-phenylacetamide has a molecular weight of 534.65 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[(E)-(1,3-diphenylpyrazol-4-yl)methylidenehydrazinylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-phenylacetamide is sourced from PubChem (CID 18836445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).