(5Z)-4-[3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazol-2-one

C25H17ClFN3OS — CID 50740811

About (5Z)-4-[3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazol-2-one

(5Z)-4-[3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazol-2-one (PubChem CID 50740811) has the molecular formula C25H17ClFN3OS and a molecular weight of 461.95 g/mol. Its IUPAC name is (5Z)-4-[3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazol-2-one.

Molecular Properties

• Compound Name: (5Z)-4-[3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazol-2-one
• PubChem CID: 50740811
• Molecular Formula: C25H17ClFN3OS
• Molecular Weight: 461.95 g/mol
• Exact Mass: 461.08
• IUPAC Name: (5Z)-4-[3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazol-2-one
• SMILES: O=C1N=C(N2N=C(c3ccccc3)CC2c2ccc(Cl)cc2)/C(=C/c2ccc(F)cc2)S1
• InChI: InChI=1S/C25H17ClFN3OS/c26-19-10-8-18(9-11-19)22-15-21(17-4-2-1-3-5-17)29-30(22)24-23(32-25(31)28-24)14-16-6-12-20(27)13-7-16/h1-14,22H,15H2/b23-14-
• InChIKey: KIXJOJPECMPCTF-UCQKPKSFSA-N
• XLogP: 6.94
• TPSA: 45.03 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.95
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5Z)-4-[3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazol-2-one?

The IUPAC name of (5Z)-4-[3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazol-2-one (CID 50740811) is (5Z)-4-[3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazol-2-one.

What is the SMILES notation for (5Z)-4-[3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazol-2-one?

The canonical SMILES for (5Z)-4-[3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazol-2-one is O=C1N=C(N2N=C(c3ccccc3)CC2c2ccc(Cl)cc2)/C(=C/c2ccc(F)cc2)S1.

What is the InChIKey of (5Z)-4-[3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazol-2-one?

The InChIKey is KIXJOJPECMPCTF-UCQKPKSFSA-N. The full InChI is InChI=1S/C25H17ClFN3OS/c26-19-10-8-18(9-11-19)22-15-21(17-4-2-1-3-5-17)29-30(22)24-23(32-25(31)28-24)14-16-6-12-20(27)13-7-16/h1-14,22H,15H2/b23-14-.

What are the key properties of (5Z)-4-[3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazol-2-one?

(5Z)-4-[3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazol-2-one has a molecular weight of 461.95 g/mol, XLogP of 6.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-4-[3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazol-2-one is sourced from PubChem (CID 50740811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).