(5Z)-2-(2-hydroxy-6-methylphenyl)imino-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one

C27H22N4O3S — CID 135834393

About (5Z)-2-(2-hydroxy-6-methylphenyl)imino-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(2-hydroxy-6-methylphenyl)imino-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 135834393) has the molecular formula C27H22N4O3S and a molecular weight of 482.57 g/mol. Its IUPAC name is (5Z)-2-(2-hydroxy-6-methylphenyl)imino-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(2-hydroxy-6-methylphenyl)imino-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 135834393
• Molecular Formula: C27H22N4O3S
• Molecular Weight: 482.57 g/mol
• Exact Mass: 482.14
• IUPAC Name: (5Z)-2-(2-hydroxy-6-methylphenyl)imino-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one
• SMILES: COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\S/C(=N\c3c(C)cccc3O)NC2=O)cc1
• InChI: InChI=1S/C27H22N4O3S/c1-17-7-6-10-22(32)24(17)28-27-29-26(33)23(35-27)15-19-16-31(20-8-4-3-5-9-20)30-25(19)18-11-13-21(34-2)14-12-18/h3-16,32H,1-2H3,(H,28,29,33)/b23-15-
• InChIKey: HLXZDLJZAWFQOL-HAHDFKILSA-N
• XLogP: 5.45
• TPSA: 88.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.57
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(2-hydroxy-6-methylphenyl)imino-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(2-hydroxy-6-methylphenyl)imino-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one (CID 135834393) is (5Z)-2-(2-hydroxy-6-methylphenyl)imino-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-2-(2-hydroxy-6-methylphenyl)imino-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-2-(2-hydroxy-6-methylphenyl)imino-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one is COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\S/C(=N\c3c(C)cccc3O)NC2=O)cc1.

What is the InChIKey of (5Z)-2-(2-hydroxy-6-methylphenyl)imino-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one?

The InChIKey is HLXZDLJZAWFQOL-HAHDFKILSA-N. The full InChI is InChI=1S/C27H22N4O3S/c1-17-7-6-10-22(32)24(17)28-27-29-26(33)23(35-27)15-19-16-31(20-8-4-3-5-9-20)30-25(19)18-11-13-21(34-2)14-12-18/h3-16,32H,1-2H3,(H,28,29,33)/b23-15-.

What are the key properties of (5Z)-2-(2-hydroxy-6-methylphenyl)imino-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one?

(5Z)-2-(2-hydroxy-6-methylphenyl)imino-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 482.57 g/mol, XLogP of 5.45, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(2-hydroxy-6-methylphenyl)imino-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135834393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).