(2E)-5-[(4-chlorophenyl)methyl]-2-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one

C27H22ClN5O2S — CID 135712031

About (2E)-5-[(4-chlorophenyl)methyl]-2-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one

(2E)-5-[(4-chlorophenyl)methyl]-2-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 135712031) has the molecular formula C27H22ClN5O2S and a molecular weight of 516.03 g/mol. Its IUPAC name is (2E)-5-[(4-chlorophenyl)methyl]-2-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2E)-5-[(4-chlorophenyl)methyl]-2-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
• PubChem CID: 135712031
• Molecular Formula: C27H22ClN5O2S
• Molecular Weight: 516.03 g/mol
• Exact Mass: 515.12
• IUPAC Name: (2E)-5-[(4-chlorophenyl)methyl]-2-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
• SMILES: COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/N=C2\NC(=O)C(Cc3ccc(Cl)cc3)S2)cc1
• InChI: InChI=1S/C27H22ClN5O2S/c1-35-23-13-9-19(10-14-23)25-20(17-33(32-25)22-5-3-2-4-6-22)16-29-31-27-30-26(34)24(36-27)15-18-7-11-21(28)12-8-18/h2-14,16-17,24H,15H2,1H3,(H,30,31,34)/b29-16+
• InChIKey: YAZOHMHMWCQWRP-MUFRIFMGSA-N
• XLogP: 5.37
• TPSA: 80.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.03
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-5-[(4-chlorophenyl)methyl]-2-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (2E)-5-[(4-chlorophenyl)methyl]-2-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 135712031) is (2E)-5-[(4-chlorophenyl)methyl]-2-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (2E)-5-[(4-chlorophenyl)methyl]-2-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (2E)-5-[(4-chlorophenyl)methyl]-2-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one is COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/N=C2\NC(=O)C(Cc3ccc(Cl)cc3)S2)cc1.

What is the InChIKey of (2E)-5-[(4-chlorophenyl)methyl]-2-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?

The InChIKey is YAZOHMHMWCQWRP-MUFRIFMGSA-N. The full InChI is InChI=1S/C27H22ClN5O2S/c1-35-23-13-9-19(10-14-23)25-20(17-33(32-25)22-5-3-2-4-6-22)16-29-31-27-30-26(34)24(36-27)15-18-7-11-21(28)12-8-18/h2-14,16-17,24H,15H2,1H3,(H,30,31,34)/b29-16+.

What are the key properties of (2E)-5-[(4-chlorophenyl)methyl]-2-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?

(2E)-5-[(4-chlorophenyl)methyl]-2-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 516.03 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-5-[(4-chlorophenyl)methyl]-2-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135712031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).