(5Z)-4-(4-chlorophenyl)imino-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-thiazolidin-2-one

C25H17ClN4OS — CID 135782207

About (5Z)-4-(4-chlorophenyl)imino-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-thiazolidin-2-one

(5Z)-4-(4-chlorophenyl)imino-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-thiazolidin-2-one (PubChem CID 135782207) has the molecular formula C25H17ClN4OS and a molecular weight of 456.96 g/mol. Its IUPAC name is (5Z)-4-(4-chlorophenyl)imino-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-thiazolidin-2-one.

Molecular Properties

• Compound Name: (5Z)-4-(4-chlorophenyl)imino-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-thiazolidin-2-one
• PubChem CID: 135782207
• Molecular Formula: C25H17ClN4OS
• Molecular Weight: 456.96 g/mol
• Exact Mass: 456.08
• IUPAC Name: (5Z)-4-(4-chlorophenyl)imino-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-thiazolidin-2-one
• SMILES: O=C1NC(=N\c2ccc(Cl)cc2)/C(=C/c2cn(-c3ccccc3)nc2-c2ccccc2)S1
• InChI: InChI=1S/C25H17ClN4OS/c26-19-11-13-20(14-12-19)27-24-22(32-25(31)28-24)15-18-16-30(21-9-5-2-6-10-21)29-23(18)17-7-3-1-4-8-17/h1-16H,(H,27,28,31)/b22-15-
• InChIKey: VABZQMRLAQRRSH-JCMHNJIXSA-N
• XLogP: 6.72
• TPSA: 59.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.96
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-4-(4-chlorophenyl)imino-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-thiazolidin-2-one?

The IUPAC name of (5Z)-4-(4-chlorophenyl)imino-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-thiazolidin-2-one (CID 135782207) is (5Z)-4-(4-chlorophenyl)imino-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-thiazolidin-2-one.

What is the SMILES notation for (5Z)-4-(4-chlorophenyl)imino-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-thiazolidin-2-one?

The canonical SMILES for (5Z)-4-(4-chlorophenyl)imino-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-thiazolidin-2-one is O=C1NC(=N\c2ccc(Cl)cc2)/C(=C/c2cn(-c3ccccc3)nc2-c2ccccc2)S1.

What is the InChIKey of (5Z)-4-(4-chlorophenyl)imino-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-thiazolidin-2-one?

The InChIKey is VABZQMRLAQRRSH-JCMHNJIXSA-N. The full InChI is InChI=1S/C25H17ClN4OS/c26-19-11-13-20(14-12-19)27-24-22(32-25(31)28-24)15-18-16-30(21-9-5-2-6-10-21)29-23(18)17-7-3-1-4-8-17/h1-16H,(H,27,28,31)/b22-15-.

What are the key properties of (5Z)-4-(4-chlorophenyl)imino-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-thiazolidin-2-one?

(5Z)-4-(4-chlorophenyl)imino-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-thiazolidin-2-one has a molecular weight of 456.96 g/mol, XLogP of 6.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-4-(4-chlorophenyl)imino-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-thiazolidin-2-one is sourced from PubChem (CID 135782207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).